methyl 2-[1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidin-4-yl]acetate

• ChemBase ID: 226058
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C24H29NO6/c1-15(2)14-30-18-5-6-19-16(3)20(24(28)31-21(19)12-18)13-22(26)25-9-7-17(8-10-25)11-23(27)29-4/h5-6,12,17H,1,7-11,13-14H2,2-4H3
• InChIKey: CWKHQXRUDFOPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281968
• PubChem CID: 71692039

CALCULATED PROPERTIES

• Acid pKa: 14.754121
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.467587
• LogD (pH = 7.4): 2.4675872
• Log P: 2.4675872
• Molar Refractivity: 115.7037 cm^3
• Polarizability: 45.022324 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds