methyl 4-{[(2Z)-6-(2-methoxy-2-oxoethoxy)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase ID: 201420
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C2=O
• InChI: InChI=1S/C20H16O7/c1-24-18(21)11-26-14-7-8-15-16(10-14)27-17(19(15)22)9-12-3-5-13(6-4-12)20(23)25-2/h3-10H,11H2,1-2H3/b17-9-
• InChIKey: PCPMXACVHAWTFT-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-6-(2-methoxy-2-oxoethoxy)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-6-(2-methoxy-2-oxoethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

Database IDs

• PubChem SID: 164257330
• PubChem CID: 1759865

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6719575
• LogD (pH = 7.4): 2.6719575
• Log P: 2.6719575
• Molar Refractivity: 96.3885 cm^3
• Polarizability: 36.709503 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds