methyl 4-({[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate

• ChemBase ID: 199861
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H20O6/c1-28-19-5-3-4-17(12-19)13-23-24(26)21-11-10-20(14-22(21)31-23)30-15-16-6-8-18(9-7-16)25(27)29-2/h3-14H,15H2,1-2H3/b23-13-
• InChIKey: MBVPWLSUAKQNHY-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164255771
• PubChem CID: 1756458

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.614882
• LogD (pH = 7.4): 4.614882
• Log P: 4.614882
• Molar Refractivity: 116.6106 cm^3
• Polarizability: 44.31382 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds