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

• ChemBase ID: 198974
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)NCC(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-3-4-5-12-8-17(23)25-18-11(2)14(7-6-13(12)18)24-10-15(20)19-9-16(21)22/h6-8H,3-5,9-10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: WZVWOCOJJLHLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254884
• PubChem CID: 1803405

CALCULATED PROPERTIES

• Acid pKa: 3.229751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10438895
• LogD (pH = 7.4): -1.2951497
• Log P: 2.1449103
• Molar Refractivity: 90.0261 cm^3
• Polarizability: 34.666397 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