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

• ChemBase ID: 199144
• Molecular Formular: C23H30N2O7
• Molecular Mass: 446.4935
• Monoisotopic Mass: 446.20530131
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H30N2O7/c1-4-5-6-7-8-17-14(2)16-9-10-18(15(3)22(16)32-23(17)30)31-13-20(27)24-11-19(26)25-12-21(28)29/h9-10H,4-8,11-13H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)
• InChIKey: HSSXAKFGBGUWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255054
• PubChem CID: 3807798

CALCULATED PROPERTIES

• Acid pKa: 3.3472168
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.18635798
• LogD (pH = 7.4): -1.0913589
• Log P: 2.324315
• Molar Refractivity: 116.3887 cm^3
• Polarizability: 45.0948 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds