6-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}hexanoic acid

• ChemBase ID: 204393
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NCCCCCC(=O)O)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NCCCCCC(=O)O)C
• InChI: InChI=1S/C22H29NO6/c1-4-8-16-13-20(26)29-18-12-14(2)11-17(21(16)18)28-15(3)22(27)23-10-7-5-6-9-19(24)25/h11-13,15H,4-10H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: COUGUTIFRDIBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164260303
• PubChem CID: 3391810

CALCULATED PROPERTIES

• Acid pKa: 4.207523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.372349
• LogD (pH = 7.4): 0.65559375
• Log P: 3.6839173
• Molar Refractivity: 108.5754 cm^3
• Polarizability: 41.99568 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds