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

• ChemBase ID: 200373
• Molecular Formular: C26H20O5
• Molecular Mass: 412.434
• Monoisotopic Mass: 412.13107374
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OCc1ccc(C=C)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C26H20O5/c1-3-17-4-6-19(7-5-17)16-30-21-12-13-22-23(15-21)31-24(25(22)27)14-18-8-10-20(11-9-18)26(28)29-2/h3-15H,1,16H2,2H3/b24-14-
• InChIKey: YFUNXLQUOQKTNK-OYKKKHCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256283
• PubChem CID: 1757719

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5092554
• LogD (pH = 7.4): 5.5092554
• Log P: 5.5092554
• Molar Refractivity: 119.8337 cm^3
• Polarizability: 45.310066 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds