5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

C23H21Cl3N2O4 — CID 163387968

About 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163387968) has the molecular formula C23H21Cl3N2O4 and a molecular weight of 495.79 g/mol. Its IUPAC name is 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
• PubChem CID: 163387968
• Molecular Formula: C23H21Cl3N2O4
• Molecular Weight: 495.79 g/mol
• Exact Mass: 494.06
• IUPAC Name: 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
• SMILES: CCn1c(C)c(-c2cc(Cl)nc(OC(C)C)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H21Cl3N2O4/c1-5-28-12(4)19(14-9-17(26)27-18(10-14)32-11(2)3)22(29)20(23(30)31)21(28)13-6-7-15(24)16(25)8-13/h6-11H,5H2,1-4H3,(H,30,31)
• InChIKey: UCPUMOPGENQIPC-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.79
LogP ≤ 5	6.35
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 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?

The IUPAC name of 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163387968) is 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?

The canonical SMILES for 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2cc(Cl)nc(OC(C)C)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?

The InChIKey is UCPUMOPGENQIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N2O4/c1-5-28-12(4)19(14-9-17(26)27-18(10-14)32-11(2)3)22(29)20(23(30)31)21(28)13-6-7-15(24)16(25)8-13/h6-11H,5H2,1-4H3,(H,30,31).

What are the key properties of 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?

5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 495.79 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163387968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).