Basic information
- CAS
122331-77-5- Standard SMILES
Cc1ccc(-n2ccnc2)cc1[C@H](O)c1c(C)cc(C(=O)O)cc1C- InChIKey
QSAHHFJAWATNBG-IBGZPJMESA-N- Molecular formula
- C20H20N2O3
- Average molar mass
- 336.4 g/mol
- Monoisotopic mass
- 336.1473925
Names & identifiers
- Preferred name
- Benzoic acid, 4-((S)-hydroxy(5-(1H-imidazol-1-yl)-2-methylphenyl)methyl)-3,5-dimethyl-
- IUPAC
- 4-[(S)-hydroxy-(5-imidazol-1-yl-2-methylphenyl)methyl]-3,5-dimethylbenzoic acid
Names & synonyms
40MCT6540AY-20811 free acid, (S)-UNII-40MCT6540ABenzoic acid, 4-((S)-hydroxy(5-(1H-imidazol-1-yl)-2-methylphenyl)methyl)-3,5-dimethyl-122331-77-5Benzoic acid, 4-((S)-hydroxy(5-(1H-imidazol-1-yl)-2-methylphenyl)methyl)-3,5-dimethyl-, (-)-(S)-y-20811 free acidSCHEMBL5189591QSAHHFJAWATNBG-IBGZPJMESA-NQ27258342(S)-4-[alpha-hydroxy-5-(1-imidazolyl)-2-methylbenzyl]-3,5-dimethylbenzoic acid(S)-4-[hydroxy[5-(imidazol-1-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoic acid
Show more names
(S)4-[alpha-hydroxy-5-(1-imidazolyl)-2-methylbenzyl]-3,5-dimethylbenzoic acid
Database identifiers
- CAS
122331-77-5- PubChem CID
- 11056808
- UNII
- 40MCT6540A
- Nikkaji
- J2.260.227F
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 460
Related reactions
7 records
Compound notes
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