2-{[4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 183718
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OCC(=O)O)c1ncccc1
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)O)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C19H17NO5/c1-2-5-12-8-13-17(9-16(12)25-11-18(21)22)24-10-14(19(13)23)15-6-3-4-7-20-15/h3-4,6-10H,2,5,11H2,1H3,(H,21,22)
• InChIKey: MUCDROCSQGQNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[4-oxo-6-propyl-3-(pyridin-2-yl)chromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164239628
• PubChem CID: 928432

CALCULATED PROPERTIES

• Acid pKa: 3.4206836
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9288207
• LogD (pH = 7.4): -0.22069915
• Log P: 2.7355678
• Molar Refractivity: 90.0023 cm^3
• Polarizability: 34.717396 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds