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Pharmaceutical impurity

2,3-Dihydroxypropyl 2-(4-Isobutylphenyl)propanoate

2,3-Dihydroxypropyl 2-(4-Isobutylphenyl)propanoate is listed in the pharmaceutical impurity collection under CAS 64622-21-5. Its represented structure has formula C16H24O4 and a calculated molecular weight of 280.36 g/mol.

2D chemical structure

O O O H H O

Chemical identity

Catalog name
2,3-Dihydroxypropyl 2-(4-Isobutylphenyl)propanoate
Common name
2,3-Dihydroxypropyl 2-(4-Isobutylphenyl)propanoate
Chemical name
2,3-dihydroxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CAS
64622-21-5
SMILES
CC(C)Cc1ccc(C(C)C(=O)OCC(O)CO)cc1
InChI
InChI=1S/C16H24O4/c1-11(2)8-13-4-6-14(7-5-13)12(3)16(19)20-10-15(18)9-17/h4-7,11-12,15,17-18H,8-10H2,1-3H3
InChIKey
UIMOFRMULCSFFF-UHFFFAOYSA-N
Associated API
Matrix - API Family Ibuprofen

Record ID: A741f15552387

Computed properties

C16H24O4 Molecular formula
280.364 g/molMolecular weight
280.1675 DaMonoisotopic exact mass
66.76 ŲTopological polar surface area
1.885 Calculated LogP (Wildman–Crippen)
77.4506 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 2 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight280.36438.26
Calculated LogP (Wildman–Crippen)1.88540.43
Topological polar surface area66.7647.12
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC16H24O4dimensionless
Molecular weight280.364g/mol
Monoisotopic exact mass280.1675Da
Topological polar surface area66.76Ų
Calculated LogP (Wildman–Crippen)1.885dimensionless
Molar refractivity (Wildman–Crippen)77.4506cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)7count
Heavy atoms20count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5625fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area119.9444Ų
Valence electrons112count
Radical electrons0count
Bertz complexity410.99index
Balaban J2.5772index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for 2,3-Dihydroxypropyl 2-(4-Isobutylphenyl)propanoate

Qualification and safety assessment of 2,3-Dihydroxypropyl 2-(4-Isobutylphenyl)propanoate

Explore toxicological qualification of 2,3-Dihydroxypropyl 2-(4-Isobutylphenyl)propanoate and ICH M7 mutagenic impurity assessment of 2,3-Dihydroxypropyl 2-(4-Isobutylphenyl)propanoate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 2,3-Dihydroxypropyl 2-(4-Isobutylphenyl)propanoate and acceptable intake and limit justification for 2,3-Dihydroxypropyl 2-(4-Isobutylphenyl)propanoate. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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