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

• ChemBase ID: 216314
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C26H29NO5/c1-16(2)12-13-31-23-11-10-20-17(3)21(26(30)32-25(20)18(23)4)14-24(29)27-15-22(28)19-8-6-5-7-9-19/h5-12,22,28H,13-15H2,1-4H3,(H,27,29)
• InChIKey: XLNCXRIMNCUVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272224
• PubChem CID: 16406703

CALCULATED PROPERTIES

• Acid pKa: 13.997797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8304994
• LogD (pH = 7.4): 3.8304994
• Log P: 3.8304994
• Molar Refractivity: 124.3707 cm^3
• Polarizability: 47.730114 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