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

• ChemBase ID: 199478
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCCC(=O)O)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-2-4-12-9-18(23)25-15-10-13(6-7-14(12)15)24-11-16(20)19-8-3-5-17(21)22/h6-7,9-10H,2-5,8,11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: BFIYGDJNFMFXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: 4-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164255388
• PubChem CID: 1803624

CALCULATED PROPERTIES

• Acid pKa: 3.8019185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.012251614
• LogD (pH = 7.4): -1.5489062
• Log P: 1.7125943
• Molar Refractivity: 89.8383 cm^3
• Polarizability: 34.738117 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds