cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C21H25ClFNO3 — CID 17060628

About cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 17060628) has the molecular formula C21H25ClFNO3 and a molecular weight of 393.89 g/mol. Its IUPAC name is cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

• Compound Name: cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
• PubChem CID: 17060628
• Molecular Formula: C21H25ClFNO3
• Molecular Weight: 393.89 g/mol
• Exact Mass: 393.15
• IUPAC Name: cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCCCC2)C(c2c(F)cccc2Cl)CC(=O)N1
• InChI: InChI=1S/C21H25ClFNO3/c1-13-19(21(26)27-14-8-5-3-2-4-6-9-14)15(12-18(25)24-13)20-16(22)10-7-11-17(20)23/h7,10-11,14-15H,2-6,8-9,12H2,1H3,(H,24,25)
• InChIKey: YZLLLXHVHGREGS-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.89
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?

The IUPAC name of cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 17060628) is cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

What is the SMILES notation for cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?

The canonical SMILES for cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OC2CCCCCCC2)C(c2c(F)cccc2Cl)CC(=O)N1.

What is the InChIKey of cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?

The InChIKey is YZLLLXHVHGREGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO3/c1-13-19(21(26)27-14-8-5-3-2-4-6-9-14)15(12-18(25)24-13)20-16(22)10-7-11-17(20)23/h7,10-11,14-15H,2-6,8-9,12H2,1H3,(H,24,25).

What are the key properties of cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?

cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 393.89 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 17060628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).