3-benzyl-4-phenylbutanoic acid

• ChemBase ID: 236367
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: C(=O)(CC(Cc1ccccc1)Cc1ccccc1)O
• Canonical SMILES: OC(=O)CC(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C17H18O2/c18-17(19)13-16(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,18,19)
• InChIKey: RACFIUFPANWJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-phenylbutanoic acid
• IUPAC Traditional name: 3-benzyl-4-phenylbutanoic acid
• Synonyms: 3-benzyl-4-phenylbutanoic acid

Database IDs

• MDL Number: MFCD12617162
• PubChem SID: 164292277
• PubChem CID: 17827432

CALCULATED PROPERTIES

• Acid pKa: 4.821725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6051598
• LogD (pH = 7.4): 1.8321661
• Log P: 4.3655233
• Molar Refractivity: 75.8122 cm^3
• Polarizability: 29.6581 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 4.099

Product Information

• Purity: 95%