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

C22H18Cl2N2O4 — CID 170604777

IUPAC6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2cccc(C(C)=O)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-3-26-15(10-14-5-4-6-18(25-14)12(2)27)11-19(28)20(22(29)30)21(26)13-7-8-16(23)17(24)9-13/h4-9,11H,3,10H2,1-2H3,(H,29,30)
InChIKeyYIRZZBYVUWQGHL-UHFFFAOYSA-N
MW445.30 g/mol
LogP4.73
Rot. Bonds6

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

6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 170604777) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
PubChem CID170604777
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2cccc(C(C)=O)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-3-26-15(10-14-5-4-6-18(25-14)12(2)27)11-19(28)20(22(29)30)21(26)13-7-8-16(23)17(24)9-13/h4-9,11H,3,10H2,1-2H3,(H,29,30)
InChIKeyYIRZZBYVUWQGHL-UHFFFAOYSA-N
XLogP4.73
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 170604777) is 6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(Cc2cccc(C(C)=O)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is YIRZZBYVUWQGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-3-26-15(10-14-5-4-6-18(25-14)12(2)27)11-19(28)20(22(29)30)21(26)13-7-8-16(23)17(24)9-13/h4-9,11H,3,10H2,1-2H3,(H,29,30).
What are the key properties of 6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 445.30 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170604777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).