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

• ChemBase ID: 201849
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCC(=O)O)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)NCC(=O)O)C
• InChI: InChI=1S/C22H29NO6/c1-5-6-7-8-9-17-13(2)16-10-11-18(14(3)20(16)29-22(17)27)28-15(4)21(26)23-12-19(24)25/h10-11,15H,5-9,12H2,1-4H3,(H,23,26)(H,24,25)
• InChIKey: SVKOVRJLJPRRDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257759
• PubChem CID: 3470497

CALCULATED PROPERTIES

• Acid pKa: 3.332341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8462414
• LogD (pH = 7.4): 0.5793148
• Log P: 3.9983625
• Molar Refractivity: 108.0791 cm^3
• Polarizability: 41.995472 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