(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

• ChemBase ID: 202082
• Molecular Formular: C31H20O6
• Molecular Mass: 488.4869
• Monoisotopic Mass: 488.12598836
• SMILES: c1(c(oc2c1cc(cc2)OC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccccc3)/O2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccccc1)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C31H20O6/c1-34-21-13-15-25-24(17-21)28(30(37-25)20-10-6-3-7-11-20)31(33)35-22-12-14-23-26(18-22)36-27(29(23)32)16-19-8-4-2-5-9-19/h2-18H,1H3/b27-16-
• InChIKey: BQCHSBBVHITHMT-YUMHPJSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: (2Z)-3-oxo-2-(phenylmethylidene)-1-benzofuran-6-yl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164257992
• PubChem CID: 1763053

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.4323883
• LogD (pH = 7.4): 6.4323883
• Log P: 6.4323883
• Molar Refractivity: 139.1672 cm^3
• Polarizability: 55.316555 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds