N-[(2,4-dimethoxyphenyl)methyl]-2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase ID: 216484
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C27H31NO6/c1-16(2)11-12-33-23-10-9-21-17(3)22(27(30)34-26(21)18(23)4)14-25(29)28-15-19-7-8-20(31-5)13-24(19)32-6/h7-11,13H,12,14-15H2,1-6H3,(H,28,29)
• InChIKey: FKTXJRHRGWXXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

Database IDs

• PubChem SID: 164272394
• PubChem CID: 16406803

CALCULATED PROPERTIES

• Acid pKa: 14.5374565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.145492
• LogD (pH = 7.4): 4.1454916
• Log P: 4.145492
• Molar Refractivity: 131.3346 cm^3
• Polarizability: 50.310047 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds