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

• ChemBase ID: 224932
• Molecular Formular: C23H33NO5
• Molecular Mass: 403.51182
• Monoisotopic Mass: 403.23587316
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCCC(C)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCCC(C)C)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H33NO5/c1-14(2)11-12-24-19(25)10-8-15(3)7-9-17-21(27-5)16(4)18-13-29-23(26)20(18)22(17)28-6/h7,14H,8-13H2,1-6H3,(H,24,25)/b15-7+
• InChIKey: WIOWBBKVHSSTKQ-VIZOYTHASA-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-(3-methylbutyl)hex-4-enamide
• IUPAC Traditional name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(3-methylbutyl)hex-4-enamide

Database IDs

• PubChem SID: 164280842
• PubChem CID: 52905485

CALCULATED PROPERTIES

• Acid pKa: 14.836021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.051141
• LogD (pH = 7.4): 4.051143
• Log P: 4.051143
• Molar Refractivity: 114.8568 cm^3
• Polarizability: 43.88468 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds