(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(3,4,5-trimethoxyphenyl)hex-4-enamide

• ChemBase ID: 224960
• Molecular Formular: C27H33NO8
• Molecular Mass: 499.55282
• Monoisotopic Mass: 499.22061702
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1cc(c(c(c1)OC)OC)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C27H33NO8/c1-15(9-11-22(29)28-17-12-20(31-3)26(35-7)21(13-17)32-4)8-10-18-24(33-5)16(2)19-14-36-27(30)23(19)25(18)34-6/h8,12-13H,9-11,14H2,1-7H3,(H,28,29)/b15-8+
• InChIKey: FEHZVQIRAQRDRS-OVCLIPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(3,4,5-trimethoxyphenyl)hex-4-enamide
• IUPAC Traditional name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(3,4,5-trimethoxyphenyl)hex-4-enamide

Database IDs

• PubChem SID: 164280870
• PubChem CID: 52905513

CALCULATED PROPERTIES

• Acid pKa: 13.858066
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.9847796
• LogD (pH = 7.4): 3.9847794
• Log P: 3.9847796
• Molar Refractivity: 137.3826 cm^3
• Polarizability: 51.853874 Å^3
• Polar Surface Area: 101.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds