6-butyl-4-oxo-3-(pyridin-2-yl)-4H-chromen-7-yl acetate

• ChemBase ID: 185177
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCCC)OC(=O)C)c1ncccc1
• Canonical SMILES: CCCCc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C20H19NO4/c1-3-4-7-14-10-15-19(11-18(14)25-13(2)22)24-12-16(20(15)23)17-8-5-6-9-21-17/h5-6,8-12H,3-4,7H2,1-2H3
• InChIKey: SESLFFZCXNRRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-4-oxo-3-(pyridin-2-yl)-4H-chromen-7-yl acetate
• IUPAC Traditional name: 6-butyl-4-oxo-3-(pyridin-2-yl)chromen-7-yl acetate

Database IDs

• PubChem SID: 164241087
• PubChem CID: 1628406

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9590797
• LogD (pH = 7.4): 3.9601214
• Log P: 3.9601345
• Molar Refractivity: 93.1879 cm^3
• Polarizability: 36.089523 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds