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

• ChemBase ID: 193318
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(C(CC(=O)O)c2ccc(cc2)OC)cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccc2c(c1)OCO2)CC(=O)O
• InChI: InChI=1S/C17H16O5/c1-20-13-5-2-11(3-6-13)14(9-17(18)19)12-4-7-15-16(8-12)22-10-21-15/h2-8,14H,9-10H2,1H3,(H,18,19)
• InChIKey: SLYYYODCGYREOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249228
• PubChem CID: 3809194

CALCULATED PROPERTIES

• Acid pKa: 3.840156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2785262
• LogD (pH = 7.4): -0.30153185
• Log P: 2.941948
• Molar Refractivity: 78.8403 cm^3
• Polarizability: 30.953955 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds