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

• ChemBase ID: 224706
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NC1CC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NC2CC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C20H25NO5/c1-11(5-9-16(22)21-13-6-7-13)4-8-14-18(23)17-15(10-26-20(17)24)12(2)19(14)25-3/h4,13,23H,5-10H2,1-3H3,(H,21,22)/b11-4+
• InChIKey: BKWONBYSXSRPSS-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280616
• PubChem CID: 52905224

CALCULATED PROPERTIES

• Acid pKa: 9.75877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4098701
• LogD (pH = 7.4): 3.4080138
• Log P: 3.4098954
• Molar Refractivity: 99.1635 cm^3
• Polarizability: 37.57995 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds