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

• ChemBase ID: 199920
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)N(C)C
• InChI: InChI=1S/C20H17NO6/c1-21(2)20(24)26-14-8-9-15-16(11-14)27-17(18(15)22)10-12-4-6-13(7-5-12)19(23)25-3/h4-11H,1-3H3/b17-10-
• InChIKey: HXHVMXNSLCFBPD-YVLHZVERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255830
• PubChem CID: 1756653

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9268188
• LogD (pH = 7.4): 2.9268188
• Log P: 2.9268188
• Molar Refractivity: 98.6741 cm^3
• Polarizability: 37.131607 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds