methyl 2-[(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]acetate

• ChemBase ID: 224946
• Molecular Formular: C21H27NO7
• Molecular Mass: 405.44158
• Monoisotopic Mass: 405.17875221
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCC(=O)OC)\C)OC)C)COC2=O
• Canonical SMILES: COC(=O)CNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C21H27NO7/c1-12(7-9-16(23)22-10-17(24)26-3)6-8-14-19(27-4)13(2)15-11-29-21(25)18(15)20(14)28-5/h6H,7-11H2,1-5H3,(H,22,23)/b12-6+
• InChIKey: UHTAIXHWUIVUAV-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]acetate
• IUPAC Traditional name: methyl 2-[(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamido]acetate

Database IDs

• PubChem SID: 164280856
• PubChem CID: 52905499

CALCULATED PROPERTIES

• Acid pKa: 11.923392
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.064102
• LogD (pH = 7.4): 2.0640907
• Log P: 2.0641024
• Molar Refractivity: 107.2883 cm^3
• Polarizability: 41.03487 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds