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

• ChemBase ID: 224974
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ccc(C(=O)OC)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1O)C(=O)OC2)/C
• InChI: InChI=1S/C25H27NO7/c1-14(6-12-20(27)26-17-9-7-16(8-10-17)24(29)32-4)5-11-18-22(28)21-19(13-33-25(21)30)15(2)23(18)31-3/h5,7-10,28H,6,11-13H2,1-4H3,(H,26,27)/b14-5+
• InChIKey: WBOBPSCGFJYWSI-LHHJGKSTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280884
• PubChem CID: 52905529

CALCULATED PROPERTIES

• Acid pKa: 9.7586775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9653525
• LogD (pH = 7.4): 4.9634943
• Log P: 4.9653764
• Molar Refractivity: 125.536 cm^3
• Polarizability: 46.797924 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds