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

• ChemBase ID: 199398
• Molecular Formular: C24H17ClO5
• Molecular Mass: 420.84178
• Monoisotopic Mass: 420.07645132
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OCc1cc(Cl)ccc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1cccc(c1)Cl
• InChI: InChI=1S/C24H17ClO5/c1-28-24(27)17-7-5-15(6-8-17)12-22-23(26)20-10-9-19(13-21(20)30-22)29-14-16-3-2-4-18(25)11-16/h2-13H,14H2,1H3/b22-12-
• InChIKey: QWXMIUQQBUNWEP-UUYOSTAYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255308
• PubChem CID: 1755286

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.376598
• LogD (pH = 7.4): 5.376598
• Log P: 5.376598
• Molar Refractivity: 114.9522 cm^3
• Polarizability: 43.666164 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