2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase ID: 197591
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC(C(=O)O)CCC)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NC(C(=O)O)CCC
• InChI: InChI=1S/C23H31NO6/c1-4-6-7-8-10-18-15(3)17-12-11-16(13-20(17)30-23(18)28)29-14-21(25)24-19(9-5-2)22(26)27/h11-13,19H,4-10,14H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: LFXOXUVLWVTOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC Traditional name: 2-{2-[(3-hexyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164253501
• PubChem CID: 3739931

CALCULATED PROPERTIES

• Acid pKa: 3.3324983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3000607
• LogD (pH = 7.4): 1.0330188
• Log P: 4.452032
• Molar Refractivity: 112.1629 cm^3
• Polarizability: 43.90367 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