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

• ChemBase ID: 197492
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NC(C(=O)O)CCCC)C)CC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2CC)C
• InChI: InChI=1S/C20H25NO6/c1-4-6-7-16(20(24)25)21-19(23)12(3)26-14-8-9-15-13(5-2)10-18(22)27-17(15)11-14/h8-12,16H,4-7H2,1-3H3,(H,21,23)(H,24,25)
• InChIKey: CTDJCYDSJKIMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253402
• PubChem CID: 3784582

CALCULATED PROPERTIES

• Acid pKa: 3.4989946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2988987
• LogD (pH = 7.4): -0.084146455
• Log P: 3.29154
• Molar Refractivity: 98.4967 cm^3
• Polarizability: 38.40092 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds