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

• ChemBase ID: 224899
• Molecular Formular: C28H33NO7
• Molecular Mass: 495.56412
• Monoisotopic Mass: 495.2257024
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1ccc(C(=O)OC(C)C)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccc(cc2)C(=O)OC(C)C)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C28H33NO7/c1-16(2)36-27(31)19-9-11-20(12-10-19)29-23(30)14-8-17(3)7-13-21-25(33-5)18(4)22-15-35-28(32)24(22)26(21)34-6/h7,9-12,16H,8,13-15H2,1-6H3,(H,29,30)/b17-7+
• InChIKey: KVMFMMSNHBAAIM-REZTVBANSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280809
• PubChem CID: 52905439

CALCULATED PROPERTIES

• Acid pKa: 13.406128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2346535
• LogD (pH = 7.4): 5.234653
• Log P: 5.2346535
• Molar Refractivity: 139.1857 cm^3
• Polarizability: 52.376385 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds