2-[(2E)-3-phenylprop-2-enoyl]benzoic acid

• ChemBase ID: 184366
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: c1(c(C(=O)/C=C/c2ccccc2)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H12O3/c17-15(11-10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)16(18)19/h1-11H,(H,18,19)/b11-10+
• InChIKey: XHISZGCLMMMERP-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-phenylprop-2-enoyl]benzoic acid
• IUPAC Traditional name: 2-[(2E)-3-phenylprop-2-enoyl]benzoic acid

Database IDs

• PubChem SID: 164240276
• PubChem CID: 6183614

CALCULATED PROPERTIES

• Acid pKa: 4.080136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.115195
• LogD (pH = 7.4): 0.43658867
• Log P: 3.5479083
• Molar Refractivity: 74.1332 cm^3
• Polarizability: 27.654173 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds