(2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate

• ChemBase ID: 199074
• Molecular Formular: C22H14O7
• Molecular Mass: 390.34236
• Monoisotopic Mass: 390.07395279
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C22H14O7/c1-26-21(24)14-6-4-13(5-7-14)11-19-20(23)16-9-8-15(12-18(16)29-19)28-22(25)17-3-2-10-27-17/h2-12H,1H3/b19-11-
• InChIKey: GJFAKBIKRPGMLR-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate
• IUPAC Traditional name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-1-benzofuran-6-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164254984
• PubChem CID: 1754173

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9274333
• LogD (pH = 7.4): 3.9274333
• Log P: 3.9274333
• Molar Refractivity: 103.2654 cm^3
• Polarizability: 38.76508 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds