2-[(1E)-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]-2-phenylacetic acid

• ChemBase ID: 119149
• Molecular Formular: C16H10O4
• Molecular Mass: 266.2482
• Monoisotopic Mass: 266.0579088
• SMILES: C\1(=C(\C(=O)O)/c2ccccc2)/OC(=O)c2c1cccc2
• Canonical SMILES: OC(=O)/C(=C\1/OC(=O)c2c1cccc2)/c1ccccc1
• InChI: InChI=1S/C16H10O4/c17-15(18)13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)16(19)20-14/h1-9H,(H,17,18)/b14-13+
• InChIKey: FYVAVBJZCHTYMI-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]-2-phenylacetic acid
• IUPAC Traditional name: [(1E)-3-oxo-2-benzofuran-1-ylidene](phenyl)acetic acid
• Synonyms: (E)-2-(3-oxoisobenzofuran-1(3H)-ylidene)-2-phenylacetic acid

Database IDs

• PubChem SID: 162107336
• PubChem CID: 832834

CALCULATED PROPERTIES

• Acid pKa: 2.5766168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.01458915
• LogD (pH = 7.4): -0.6655613
• Log P: 2.8423822
• Molar Refractivity: 73.1683 cm^3
• Polarizability: 27.69285 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true