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

• ChemBase ID: 183613
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC(=O)C)c1ncccc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C18H15NO4/c1-3-12-8-13-17(9-16(12)23-11(2)20)22-10-14(18(13)21)15-6-4-5-7-19-15/h4-10H,3H2,1-2H3
• InChIKey: HVXIDYRYKKBHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239523
• PubChem CID: 740771

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0699425
• LogD (pH = 7.4): 3.070984
• Log P: 3.0709972
• Molar Refractivity: 83.9859 cm^3
• Polarizability: 32.411667 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds