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

• ChemBase ID: 224941
• Molecular Formular: C26H31NO7
• Molecular Mass: 469.52684
• Monoisotopic Mass: 469.21005234
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCOc1c(OC)cccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCCOc2ccccc2OC)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H31NO7/c1-16(10-12-22(28)27-13-14-33-21-8-6-5-7-20(21)31-3)9-11-18-24(29)23-19(15-34-26(23)30)17(2)25(18)32-4/h5-9,29H,10-15H2,1-4H3,(H,27,28)/b16-9+
• InChIKey: OSNAWTFVPLZAHG-CXUHLZMHSA-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-(2-methoxyphenoxy)ethyl]-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280851
• PubChem CID: 52905494

CALCULATED PROPERTIES

• Acid pKa: 9.75877
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.4306846
• LogD (pH = 7.4): 4.428828
• Log P: 4.4307094
• Molar Refractivity: 128.9677 cm^3
• Polarizability: 49.258793 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds