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

• ChemBase ID: 224958
• Molecular Formular: C25H28ClNO6
• Molecular Mass: 473.94592
• Monoisotopic Mass: 473.1605153
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1cc(c(cc1)OC)Cl)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C25H28ClNO6/c1-14(7-11-21(28)27-16-8-10-20(30-3)19(26)12-16)6-9-17-23(31-4)15(2)18-13-33-25(29)22(18)24(17)32-5/h6,8,10,12H,7,9,11,13H2,1-5H3,(H,27,28)/b14-6+
• InChIKey: NCOWQTLFGMJBSC-MKMNVTDBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280868
• PubChem CID: 52905511

CALCULATED PROPERTIES

• Acid pKa: 14.326818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9041667
• LogD (pH = 7.4): 4.9041667
• Log P: 4.9041667
• Molar Refractivity: 129.261 cm^3
• Polarizability: 48.69812 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds