1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)piperidine-3-carboxylic acid

• ChemBase ID: 218506
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C23H27NO6/c1-14(2)13-29-17-6-7-18-15(3)19(23(28)30-20(18)11-17)8-9-21(25)24-10-4-5-16(12-24)22(26)27/h6-7,11,16H,1,4-5,8-10,12-13H2,2-3H3,(H,26,27)
• InChIKey: OCWJJNAVVAYTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164274416
• PubChem CID: 16408466

CALCULATED PROPERTIES

• Acid pKa: 3.9277616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1545494
• LogD (pH = 7.4): -0.46549737
• Log P: 2.7335677
• Molar Refractivity: 110.8065 cm^3
• Polarizability: 42.938442 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds