2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(4-phenylbutan-2-yl)acetamide

• ChemBase ID: 216346
• Molecular Formular: C26H29NO4
• Molecular Mass: 419.51276
• Monoisotopic Mass: 419.20965841
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C26H29NO4/c1-17(2)16-30-21-12-13-22-19(4)23(26(29)31-24(22)14-21)15-25(28)27-18(3)10-11-20-8-6-5-7-9-20/h5-9,12-14,18H,1,10-11,15-16H2,2-4H3,(H,27,28)
• InChIKey: NHGKYFOFHDHHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(4-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(4-phenylbutan-2-yl)acetamide

Database IDs

• PubChem SID: 164272256
• PubChem CID: 16406724

CALCULATED PROPERTIES

• Acid pKa: 14.71586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7105827
• LogD (pH = 7.4): 4.7105827
• Log P: 4.7105827
• Molar Refractivity: 121.4683 cm^3
• Polarizability: 47.194145 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds