methyl 4-{[(2Z)-6-[(2,5-dimethylphenyl)methoxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase ID: 200148
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OCc1c(ccc(c1)C)C)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1cc(C)ccc1C
• InChI: InChI=1S/C26H22O5/c1-16-4-5-17(2)20(12-16)15-30-21-10-11-22-23(14-21)31-24(25(22)27)13-18-6-8-19(9-7-18)26(28)29-3/h4-14H,15H2,1-3H3/b24-13-
• InChIKey: WTOAUBFDSSZCRX-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-6-[(2,5-dimethylphenyl)methoxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-6-[(2,5-dimethylphenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

Database IDs

• PubChem SID: 164256058
• PubChem CID: 1805194

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.799396
• LogD (pH = 7.4): 5.799396
• Log P: 5.799396
• Molar Refractivity: 120.2298 cm^3
• Polarizability: 45.322994 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds