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

C20H15Cl3N2O4 — CID 177035419

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

6-[(6-chloro-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 177035419) has the molecular formula C20H15Cl3N2O4 and a molecular weight of 453.71 g/mol. Its IUPAC name is 6-[(6-chloro-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(6-chloro-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
• PubChem CID: 177035419
• Molecular Formula: C20H15Cl3N2O4
• Molecular Weight: 453.71 g/mol
• Exact Mass: 452.01
• IUPAC Name: 6-[(6-chloro-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
• SMILES: CCn1c(OCc2cccc(Cl)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H15Cl3N2O4/c1-2-25-17(29-10-12-4-3-5-16(23)24-12)9-15(26)18(20(27)28)19(25)11-6-7-13(21)14(22)8-11/h3-9H,2,10H2,1H3,(H,27,28)
• InChIKey: WXVMMOWYGQBWSR-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.71
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?

The IUPAC name of 6-[(6-chloro-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 177035419) is 6-[(6-chloro-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[(6-chloro-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(OCc2cccc(Cl)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is WXVMMOWYGQBWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N2O4/c1-2-25-17(29-10-12-4-3-5-16(23)24-12)9-15(26)18(20(27)28)19(25)11-6-7-13(21)14(22)8-11/h3-9H,2,10H2,1H3,(H,27,28).

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

6-[(6-chloro-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 453.71 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-chloro-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 177035419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).