(4E)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase ID: 224855
• Molecular Formular: C25H28ClNO5S
• Molecular Mass: 490.01152
• Monoisotopic Mass: 489.13767168
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCSc1ccc(Cl)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCCSc2ccc(cc2)Cl)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H28ClNO5S/c1-15(5-11-21(28)27-12-13-33-18-8-6-17(26)7-9-18)4-10-19-23(29)22-20(14-32-25(22)30)16(2)24(19)31-3/h4,6-9,29H,5,10-14H2,1-3H3,(H,27,28)/b15-4+
• InChIKey: PJBNPMDDEQLSBV-SYZQJQIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-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-chlorophenyl)sulfanyl]ethyl}-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280765
• PubChem CID: 52905385

CALCULATED PROPERTIES

• Acid pKa: 9.758765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.7186036
• LogD (pH = 7.4): 5.7167463
• Log P: 5.718628
• Molar Refractivity: 133.8082 cm^3
• Polarizability: 50.96489 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds