3-ethoxy-4-methoxy-5-phenylbenzoic acid

• ChemBase ID: 256165
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1(c(c(cc(c1)C(=O)O)OCC)OC)c1ccccc1
• Canonical SMILES: CCOc1cc(cc(c1OC)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H16O4/c1-3-20-14-10-12(16(17)18)9-13(15(14)19-2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,17,18)
• InChIKey: AYWAWYPIXGAQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-methoxy-5-phenylbenzoic acid
• IUPAC Traditional name: 3-ethoxy-4-methoxy-5-phenylbenzoic acid
• Synonyms: 5-ethoxy-6-methoxy-1,1'-biphenyl-3-carboxylic acid

Database IDs

• MDL Number: MFCD09042235
• PubChem SID: 164312075
• PubChem CID: 16768595

CALCULATED PROPERTIES

• Acid pKa: 4.077756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8845316
• LogD (pH = 7.4): 0.20673093
• Log P: 3.3195195
• Molar Refractivity: 76.1254 cm^3
• Polarizability: 30.478294 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%