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

• ChemBase ID: 198394
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NCC(=O)O)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCC(=O)O)C
• InChI: InChI=1S/C19H23NO6/c1-4-5-6-13-9-17(23)26-18-11(2)15(8-7-14(13)18)25-12(3)19(24)20-10-16(21)22/h7-9,12H,4-6,10H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: DRDRTRQEZRQJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254304
• PubChem CID: 4350679

CALCULATED PROPERTIES

• Acid pKa: 3.3338346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5629751
• LogD (pH = 7.4): -0.7050372
• Log P: 2.7136745
• Molar Refractivity: 94.52 cm^3
• Polarizability: 36.496758 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