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

• ChemBase ID: 224963
• Molecular Formular: C25H28ClNO5
• Molecular Mass: 457.94652
• Monoisotopic Mass: 457.16560068
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCc1c(Cl)cccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2ccccc2Cl)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H28ClNO5/c1-15(10-12-21(28)27-13-17-7-5-6-8-20(17)26)9-11-18-23(30-3)16(2)19-14-32-25(29)22(19)24(18)31-4/h5-9H,10-14H2,1-4H3,(H,27,28)/b15-9+
• InChIKey: XYAGBWQLEWJTRV-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280873
• PubChem CID: 52905518

CALCULATED PROPERTIES

• Acid pKa: 14.235515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.768742
• LogD (pH = 7.4): 4.7687426
• Log P: 4.7687426
• Molar Refractivity: 125.852 cm^3
• Polarizability: 47.98887 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds