3-{[4-chloro-2-(3,4,5-trimethoxybenzoyl)phenyl]amino}-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 188763
• Molecular Formular: C26H24ClNO8
• Molecular Mass: 513.92366
• Monoisotopic Mass: 513.11904441
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1c(C(=O)c2cc(c(c(c2)OC)OC)OC)cc(cc1)Cl
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2Nc1ccc(cc1C(=O)c1cc(OC)c(c(c1)OC)OC)Cl
• InChI: InChI=1S/C26H24ClNO8/c1-31-18-9-7-15-21(24(18)35-5)26(30)36-25(15)28-17-8-6-14(27)12-16(17)22(29)13-10-19(32-2)23(34-4)20(11-13)33-3/h6-12,25,28H,1-5H3
• InChIKey: NJYJRHNVNINPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-chloro-2-(3,4,5-trimethoxybenzoyl)phenyl]amino}-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-{[4-chloro-2-(3,4,5-trimethoxybenzoyl)phenyl]amino}-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164244673
• PubChem CID: 3794330

CALCULATED PROPERTIES

• Acid pKa: 10.327597
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 5.0533624
• LogD (pH = 7.4): 5.0528812
• Log P: 5.0533686
• Molar Refractivity: 133.3546 cm^3
• Polarizability: 50.932648 Å^3
• Polar Surface Area: 101.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds