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

• ChemBase ID: 193446
• Molecular Formular: C22H28N2O7
• Molecular Mass: 432.46692
• Monoisotopic Mass: 432.18965125
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCC(=O)NCC(=O)O)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C22H28N2O7/c1-3-4-5-6-7-17-14(2)16-9-8-15(10-18(16)31-22(17)29)30-13-20(26)23-11-19(25)24-12-21(27)28/h8-10H,3-7,11-13H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)
• InChIKey: XPDUHNYQIWFVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249356
• PubChem CID: 3849664

CALCULATED PROPERTIES

• Acid pKa: 3.3301005
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.34335935
• LogD (pH = 7.4): -1.6086689
• Log P: 1.8108937
• Molar Refractivity: 111.3475 cm^3
• Polarizability: 43.336338 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