(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate

• ChemBase ID: 200489
• Molecular Formular: C20H12O5
• Molecular Mass: 332.30628
• Monoisotopic Mass: 332.06847348
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/Oc2c1ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C20H12O5/c21-19-15-9-8-14(24-20(22)16-7-4-10-23-16)12-17(15)25-18(19)11-13-5-2-1-3-6-13/h1-12H/b18-11-
• InChIKey: GZZYGYFWSOTOHA-WQRHYEAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate
• IUPAC Traditional name: (2Z)-3-oxo-2-(phenylmethylidene)-1-benzofuran-6-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164256399
• PubChem CID: 908519

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9239564
• LogD (pH = 7.4): 3.9239564
• Log P: 3.9239564
• Molar Refractivity: 91.2401 cm^3
• Polarizability: 34.302166 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds