3-(2H-1,3-benzodioxol-5-yl)-4-phenylbutanoic acid

• ChemBase ID: 193142
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: c12cc(C(CC(=O)O)Cc3ccccc3)ccc1OCO2
• Canonical SMILES: OC(=O)CC(c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C17H16O4/c18-17(19)10-14(8-12-4-2-1-3-5-12)13-6-7-15-16(9-13)21-11-20-15/h1-7,9,14H,8,10-11H2,(H,18,19)
• InChIKey: ZIYPBRZAYCDRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-4-phenylbutanoic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-4-phenylbutanoic acid

Database IDs

• PubChem SID: 164249052
• PubChem CID: 2922170

CALCULATED PROPERTIES

• Acid pKa: 4.0930214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1237836
• LogD (pH = 7.4): 0.4408753
• Log P: 3.544188
• Molar Refractivity: 76.9781 cm^3
• Polarizability: 30.262037 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds