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

• ChemBase ID: 224769
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCc1occc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2ccco2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H25NO6/c1-13(7-9-18(24)23-11-15-5-4-10-28-15)6-8-16-20(25)19-17(12-29-22(19)26)14(2)21(16)27-3/h4-6,10,25H,7-9,11-12H2,1-3H3,(H,23,24)/b13-6+
• InChIKey: IGTDCAPKTHFAPK-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-(furan-2-ylmethyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-N-(furan-2-ylmethyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280679
• PubChem CID: 52905295

CALCULATED PROPERTIES

• Acid pKa: 9.758627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7290266
• LogD (pH = 7.4): 3.7271683
• Log P: 3.7290506
• Molar Refractivity: 108.9558 cm^3
• Polarizability: 41.09638 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds