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

• ChemBase ID: 200801
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)NC(C(=O)O)CCCC)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2CCC)C
• InChI: InChI=1S/C22H29NO6/c1-5-7-9-17(22(26)27)23-21(25)14(4)28-18-11-10-16-15(8-6-2)12-19(24)29-20(16)13(18)3/h10-12,14,17H,5-9H2,1-4H3,(H,23,25)(H,26,27)
• InChIKey: MAZNTMSQDCJWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256711
• PubChem CID: 3373490

CALCULATED PROPERTIES

• Acid pKa: 3.611521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.365287
• LogD (pH = 7.4): 0.9105449
• Log P: 4.24953
• Molar Refractivity: 108.1389 cm^3
• Polarizability: 41.99562 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