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

• ChemBase ID: 199002
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OCC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C2=O
• InChI: InChI=1S/C21H18O7/c1-3-26-19(22)12-27-15-8-9-16-17(11-15)28-18(20(16)23)10-13-4-6-14(7-5-13)21(24)25-2/h4-11H,3,12H2,1-2H3/b18-10-
• InChIKey: JTWYDYKVJFHWGP-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254912
• PubChem CID: 1753985

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0287654
• LogD (pH = 7.4): 3.0287654
• Log P: 3.0287654
• Molar Refractivity: 101.1371 cm^3
• Polarizability: 38.542187 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds