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

• ChemBase ID: 198674
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H27NO6/c1-4-5-6-7-8-16-13(2)15-9-10-17(14(3)20(15)28-21(16)26)27-12-18(23)22-11-19(24)25/h9-10H,4-8,11-12H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: YHYUWKKFUZDVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254584
• PubChem CID: 1753160

CALCULATED PROPERTIES

• Acid pKa: 3.2281806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.178819
• LogD (pH = 7.4): -0.010753558
• Log P: 3.4295983
• Molar Refractivity: 103.5852 cm^3
• Polarizability: 40.161583 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds