(4E)-N-(2,4-dimethoxyphenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase ID: 224992
• Molecular Formular: C25H29NO7
• Molecular Mass: 455.50026
• Monoisotopic Mass: 455.19440227
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1c(cc(cc1)OC)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC/C(=C/Cc1c(O)c2C(=O)OCc2c(c1OC)C)/C
• InChI: InChI=1S/C25H29NO7/c1-14(7-11-21(27)26-19-10-8-16(30-3)12-20(19)31-4)6-9-17-23(28)22-18(13-33-25(22)29)15(2)24(17)32-5/h6,8,10,12,28H,7,9,11,13H2,1-5H3,(H,26,27)/b14-6+
• InChIKey: CXIQOSSJKXAUPO-MKMNVTDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-(2,4-dimethoxyphenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-N-(2,4-dimethoxyphenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280902
• PubChem CID: 52905549

CALCULATED PROPERTIES

• Acid pKa: 9.758377
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.646533
• LogD (pH = 7.4): 4.6446733
• Log P: 4.646557
• Molar Refractivity: 126.4371 cm^3
• Polarizability: 47.409508 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds