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

• ChemBase ID: 224628
• Molecular Formular: C21H29NO5
• Molecular Mass: 375.45866
• Monoisotopic Mass: 375.20457303
• SMILES: c12c(c(c(c(c1O)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(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C21H29NO5/c1-12(2)10-22-17(23)9-7-13(3)6-8-15-19(24)18-16(11-27-21(18)25)14(4)20(15)26-5/h6,12,24H,7-11H2,1-5H3,(H,22,23)/b13-6+
• InChIKey: ZIEMQQQINVOSFB-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280538
• PubChem CID: 52905160

CALCULATED PROPERTIES

• Acid pKa: 9.758772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1886063
• LogD (pH = 7.4): 4.1867523
• Log P: 4.188634
• Molar Refractivity: 105.6965 cm^3
• Polarizability: 40.13753 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds