ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate

C17H12Cl3F2NO3S — CID 177239617

About ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate

ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177239617) has the molecular formula C17H12Cl3F2NO3S and a molecular weight of 454.71 g/mol. Its IUPAC name is ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 177239617
• Molecular Formula: C17H12Cl3F2NO3S
• Molecular Weight: 454.71 g/mol
• Exact Mass: 452.96
• IUPAC Name: ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
• SMILES: C=Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)OCC)c1Cl
• InChI: InChI=1S/C17H12Cl3F2NO3S/c1-3-8-5-6-9(18)14(13(8)19)27-10-7-11(17(20,21)22)23-15(24)12(10)16(25)26-4-2/h3,5-7H,1,4H2,2H3,(H,23,24)
• InChIKey: PREILNPPPSPHNS-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 59.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.71
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 177239617) is ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is C=Cc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)OCC)c1Cl.

What is the InChIKey of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

The InChIKey is PREILNPPPSPHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3F2NO3S/c1-3-8-5-6-9(18)14(13(8)19)27-10-7-11(17(20,21)22)23-15(24)12(10)16(25)26-4-2/h3,5-7H,1,4H2,2H3,(H,23,24).

What are the key properties of ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate?

ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 454.71 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177239617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).