6-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase ID: 199553
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NCCCCCC(=O)O)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCCCCCC(=O)O)C
• InChI: InChI=1S/C23H31NO6/c1-4-5-9-17-14-21(27)30-22-15(2)19(12-11-18(17)22)29-16(3)23(28)24-13-8-6-7-10-20(25)26/h11-12,14,16H,4-10,13H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: POTRGKCAVYYTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164255463
• PubChem CID: 4270057

CALCULATED PROPERTIES

• Acid pKa: 4.207523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.816918
• LogD (pH = 7.4): 1.1001624
• Log P: 4.128486
• Molar Refractivity: 113.1764 cm^3
• Polarizability: 43.830585 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds