6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid

C20H15Cl3N2O3 — CID 170604819

About 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid

6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 170604819) has the molecular formula C20H15Cl3N2O3 and a molecular weight of 437.71 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
• PubChem CID: 170604819
• Molecular Formula: C20H15Cl3N2O3
• Molecular Weight: 437.71 g/mol
• Exact Mass: 436.01
• IUPAC Name: 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
• SMILES: CCn1c(Cc2ccc(Cl)nc2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H15Cl3N2O3/c1-2-25-13(7-11-3-6-17(23)24-10-11)9-16(26)18(20(27)28)19(25)12-4-5-14(21)15(22)8-12/h3-6,8-10H,2,7H2,1H3,(H,27,28)
• InChIKey: JFBYXHZDKMNDMN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.71
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?

The IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 170604819) is 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?

The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(Cc2ccc(Cl)nc2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?

The InChIKey is JFBYXHZDKMNDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N2O3/c1-2-25-13(7-11-3-6-17(23)24-10-11)9-16(26)18(20(27)28)19(25)12-4-5-14(21)15(22)8-12/h3-6,8-10H,2,7H2,1H3,(H,27,28).

What are the key properties of 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?

6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 437.71 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170604819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).