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

C23H21Cl2NO5 — CID 170604792

IUPAC2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2cccc(OC)c2OC)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21Cl2NO5/c1-4-26-15(10-14-6-5-7-19(30-2)22(14)31-3)12-18(27)20(23(28)29)21(26)13-8-9-16(24)17(25)11-13/h5-9,11-12H,4,10H2,1-3H3,(H,28,29)
InChIKeyVMOODSFNYUDPFQ-UHFFFAOYSA-N
MW462.33 g/mol
LogP5.15
Rot. Bonds7

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

2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 170604792) has the molecular formula C23H21Cl2NO5 and a molecular weight of 462.33 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
PubChem CID170604792
Molecular FormulaC23H21Cl2NO5
Molecular Weight462.33 g/mol
Exact Mass461.08
IUPAC Name2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2cccc(OC)c2OC)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21Cl2NO5/c1-4-26-15(10-14-6-5-7-19(30-2)22(14)31-3)12-18(27)20(23(28)29)21(26)13-8-9-16(24)17(25)11-13/h5-9,11-12H,4,10H2,1-3H3,(H,28,29)
InChIKeyVMOODSFNYUDPFQ-UHFFFAOYSA-N
XLogP5.15
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.33
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604790
6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604777
6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604819
6-[(5-chloro-6-fluoro-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604828
2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604688
2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604703
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 14075314
2-(3-chloro-4-propan-2-yloxyphenyl)-6-[(6-chloro-2-pyridinyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604682
2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-fluoro-3-pyridinyl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604771
2-(3,4-dichlorophenyl)-6-ethoxy-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604862
2-(3,4-dichlorophenyl)-1-ethyl-6-(2-fluorophenoxy)-4-oxopyridine-3-carboxylic acid
CID 170604934
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid
CID 170604779

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 170604792) is 2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(Cc2cccc(OC)c2OC)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is VMOODSFNYUDPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO5/c1-4-26-15(10-14-6-5-7-19(30-2)22(14)31-3)12-18(27)20(23(28)29)21(26)13-8-9-16(24)17(25)11-13/h5-9,11-12H,4,10H2,1-3H3,(H,28,29).
What are the key properties of 2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 462.33 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-6-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170604792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).