2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase ID: 195880
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NC(C(=O)O)CCCC)C)cc2)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C20H25NO6/c1-5-6-7-16(19(23)24)21-18(22)13(4)26-14-8-9-15-11(2)12(3)20(25)27-17(15)10-14/h8-10,13,16H,5-7H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: WRYNFKDCCOOQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: 2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164251790
• PubChem CID: 3667381

CALCULATED PROPERTIES

• Acid pKa: 3.4979663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2488918
• LogD (pH = 7.4): -0.133471
• Log P: 3.2425218
• Molar Refractivity: 98.2528 cm^3
• Polarizability: 38.400806 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