4-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}benzoic acid

• ChemBase ID: 83839
• Molecular Formular: C23H18O5
• Molecular Mass: 374.38602
• Monoisotopic Mass: 374.11542368
• SMILES: O1C(C1c1ccc(cc1)C(=O)O)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(C1OC1c1ccc(cc1)C(=O)O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H18O5/c24-20(22-21(28-22)16-10-12-17(13-11-16)23(25)26)18-8-4-5-9-19(18)27-14-15-6-2-1-3-7-15/h1-13,21-22H,14H2,(H,25,26)
• InChIKey: GWCOJZCMEYWBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}benzoic acid
• IUPAC Traditional name: 4-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}benzoic acid
• Synonyms: 4-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}benzoic acid

Database IDs

• MDL Number: MFCD00180146
• PubChem SID: 162070956
• PubChem CID: 2780995

CALCULATED PROPERTIES

• Acid pKa: 4.0621133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9558816
• LogD (pH = 7.4): 1.283461
• Log P: 4.405828
• Molar Refractivity: 103.3053 cm^3
• Polarizability: 39.887344 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true