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

C23H22Cl2N2O4 — CID 170604682

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

2-(3-chloro-4-propan-2-yloxyphenyl)-6-[(6-chloro-2-pyridinyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 170604682) has the molecular formula C23H22Cl2N2O4 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-yloxyphenyl)-6-[(6-chloro-2-pyridinyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-chloro-4-propan-2-yloxyphenyl)-6-[(6-chloro-2-pyridinyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
• PubChem CID: 170604682
• Molecular Formula: C23H22Cl2N2O4
• Molecular Weight: 461.35 g/mol
• Exact Mass: 460.10
• IUPAC Name: 2-(3-chloro-4-propan-2-yloxyphenyl)-6-[(6-chloro-2-pyridinyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
• SMILES: CCn1c(Cc2cccc(Cl)n2)cc(=O)c(C(=O)O)c1-c1ccc(OC(C)C)c(Cl)c1
• InChI: InChI=1S/C23H22Cl2N2O4/c1-4-27-16(11-15-6-5-7-20(25)26-15)12-18(28)21(23(29)30)22(27)14-8-9-19(17(24)10-14)31-13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,29,30)
• InChIKey: VRGKFNZAJNDVGW-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.35
LogP ≤ 5	5.31
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 2-(3-chloro-4-propan-2-yloxyphenyl)-6-[(6-chloro-2-pyridinyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?

The IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-6-[(6-chloro-2-pyridinyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 170604682) is 2-(3-chloro-4-propan-2-yloxyphenyl)-6-[(6-chloro-2-pyridinyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid.

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

The canonical SMILES for 2-(3-chloro-4-propan-2-yloxyphenyl)-6-[(6-chloro-2-pyridinyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(Cc2cccc(Cl)n2)cc(=O)c(C(=O)O)c1-c1ccc(OC(C)C)c(Cl)c1.

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

The InChIKey is VRGKFNZAJNDVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4/c1-4-27-16(11-15-6-5-7-20(25)26-15)12-18(28)21(23(29)30)22(27)14-8-9-19(17(24)10-14)31-13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,29,30).

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

2-(3-chloro-4-propan-2-yloxyphenyl)-6-[(6-chloro-2-pyridinyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 461.35 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-propan-2-yloxyphenyl)-6-[(6-chloro-2-pyridinyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170604682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).