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

• ChemBase ID: 224998
• Molecular Formular: C22H31NO5
• Molecular Mass: 389.48524
• Monoisotopic Mass: 389.2202231
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCC(C)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCC(C)C)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H31NO5/c1-13(2)11-23-18(24)10-8-14(3)7-9-16-20(26-5)15(4)17-12-28-22(25)19(17)21(16)27-6/h7,13H,8-12H2,1-6H3,(H,23,24)/b14-7+
• InChIKey: RZVGGAVDTNGTLB-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280908
• PubChem CID: 52905555

CALCULATED PROPERTIES

• Acid pKa: 14.802349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6845238
• LogD (pH = 7.4): 3.684528
• Log P: 3.684528
• Molar Refractivity: 110.1788 cm^3
• Polarizability: 42.046055 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