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

• ChemBase ID: 224997
• Molecular Formular: C20H27NO6
• Molecular Mass: 377.43148
• Monoisotopic Mass: 377.18383759
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCOC)\C)OC)C)COC2=O
• Canonical SMILES: COCCNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1O)C(=O)OC2)/C
• InChI: InChI=1S/C20H27NO6/c1-12(6-8-16(22)21-9-10-25-3)5-7-14-18(23)17-15(11-27-20(17)24)13(2)19(14)26-4/h5,23H,6-11H2,1-4H3,(H,21,22)/b12-5+
• InChIKey: LZXWQYHOPNAHOG-LFYBBSHMSA-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)-N-(2-methoxyethyl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2-methoxyethyl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280907
• PubChem CID: 52905554

CALCULATED PROPERTIES

• Acid pKa: 9.758771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8973308
• LogD (pH = 7.4): 2.8954737
• Log P: 2.8973553
• Molar Refractivity: 102.9958 cm^3
• Polarizability: 39.018562 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds