2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase ID: 216614
• Molecular Formular: C25H27NO5
• Molecular Mass: 421.48558
• Monoisotopic Mass: 421.18892297
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C25H27NO5/c1-15(2)14-30-22-11-10-19-16(3)20(25(29)31-24(19)17(22)4)12-23(28)26-13-21(27)18-8-6-5-7-9-18/h5-11,21,27H,1,12-14H2,2-4H3,(H,26,28)
• InChIKey: RAYAWAFYCVIWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272524
• PubChem CID: 16406885

CALCULATED PROPERTIES

• Acid pKa: 13.997789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4438643
• LogD (pH = 7.4): 3.4438643
• Log P: 3.4438643
• Molar Refractivity: 118.6972 cm^3
• Polarizability: 45.88907 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds