3-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 193539
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCC(=O)O)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C21H27NO6/c1-3-4-5-6-7-17-14(2)16-9-8-15(12-18(16)28-21(17)26)27-13-19(23)22-11-10-20(24)25/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: PSKLWCDKWPBJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249449
• PubChem CID: 1796196

CALCULATED PROPERTIES

• Polarizability: 40.234184 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 3.6532853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3092612
• LogD (pH = 7.4): -0.1705046
• Log P: 3.1531897
• Molar Refractivity: 103.2434 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds