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

• ChemBase ID: 205464
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)O)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-2-3-4-11-7-17(22)24-14-8-12(5-6-13(11)14)23-10-15(19)18-9-16(20)21/h5-8H,2-4,9-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: GFGJXDGWORIXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261374
• PubChem CID: 1773377

CALCULATED PROPERTIES

• Acid pKa: 3.0574775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.77842855
• LogD (pH = 7.4): -1.8358697
• Log P: 1.631489
• Molar Refractivity: 84.9849 cm^3
• Polarizability: 32.908768 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds