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

• ChemBase ID: 199794
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NCCCC(=O)O)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C21H27NO6/c1-4-5-7-15-12-19(25)28-20-13(2)17(10-9-16(15)20)27-14(3)21(26)22-11-6-8-18(23)24/h9-10,12,14H,4-8,11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: YTYMUJNMYCTKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255704
• PubChem CID: 3616171

CALCULATED PROPERTIES

• Acid pKa: 3.9396338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.671831
• LogD (pH = 7.4): 0.046684213
• Log P: 3.2393486
• Molar Refractivity: 103.9744 cm^3
• Polarizability: 40.161583 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds