2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase ID: 200122
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NC(C(=O)O)CCCC)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2CCCC)C
• InChI: InChI=1S/C23H31NO6/c1-5-7-9-16-13-20(25)30-21-14(3)19(12-11-17(16)21)29-15(4)22(26)24-18(23(27)28)10-8-6-2/h11-13,15,18H,5-10H2,1-4H3,(H,24,26)(H,27,28)
• InChIKey: QFGAYCFKFXEBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: 2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164256032
• PubChem CID: 3782101

CALCULATED PROPERTIES

• Acid pKa: 3.6115172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8098524
• LogD (pH = 7.4): 1.3551123
• Log P: 4.6940985
• Molar Refractivity: 112.7399 cm^3
• Polarizability: 43.830585 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds