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

• ChemBase ID: 217192
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(cc2C)OC
• Canonical SMILES: COc1cc2O/C(=C\c3ccc(cc3)C(=O)OC)/C(=O)c2c(c1)C
• InChI: InChI=1S/C19H16O5/c1-11-8-14(22-2)10-15-17(11)18(20)16(24-15)9-12-4-6-13(7-5-12)19(21)23-3/h4-10H,1-3H3/b16-9-
• InChIKey: ONJRVJPNFHWLCZ-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273102
• PubChem CID: 8016595

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5615015
• LogD (pH = 7.4): 3.5615015
• Log P: 3.5615015
• Molar Refractivity: 90.576 cm^3
• Polarizability: 33.979103 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds