3-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 200775
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCCC(=O)O)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C23H31NO6/c1-5-6-7-8-9-18-14(2)17-10-11-19(15(3)21(17)30-23(18)28)29-16(4)22(27)24-13-12-20(25)26/h10-11,16H,5-9,12-13H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: UZELSAQNJDZJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164256685
• PubChem CID: 3843518

CALCULATED PROPERTIES

• Acid pKa: 3.7229187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4587114
• LogD (pH = 7.4): 0.93928105
• Log P: 4.2353754
• Molar Refractivity: 112.7785 cm^3
• Polarizability: 43.83044 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