2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetic acid

• ChemBase ID: 198343
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)NCC(=O)O)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCC(=O)O)C
• InChI: InChI=1S/C17H19NO6/c1-4-11-7-15(21)24-16-9(2)13(6-5-12(11)16)23-10(3)17(22)18-8-14(19)20/h5-7,10H,4,8H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: GIQHYYHTXISBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254253
• PubChem CID: 3599851

CALCULATED PROPERTIES

• Acid pKa: 3.3339603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32604262
• LogD (pH = 7.4): -1.5941463
• Log P: 1.8245373
• Molar Refractivity: 85.318 cm^3
• Polarizability: 32.837265 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds