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

• ChemBase ID: 196583
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)NC(C(=O)O)CCC)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2CC)C
• InChI: InChI=1S/C20H25NO6/c1-5-7-15(20(24)25)21-19(23)12(4)26-16-9-8-14-13(6-2)10-17(22)27-18(14)11(16)3/h8-10,12,15H,5-7H2,1-4H3,(H,21,23)(H,24,25)
• InChIKey: SVCBOTIKJUIHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252493
• PubChem CID: 3787492

CALCULATED PROPERTIES

• Acid pKa: 3.5413857
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4085394
• LogD (pH = 7.4): -0.0022161517
• Log P: 3.3603926
• Molar Refractivity: 98.9369 cm^3
• Polarizability: 38.328598 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds