ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate

C20H18Cl2N4O5 — CID 168932844

IUPACethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)n(CC)c(Cn2cncc2[N+](=O)[O-])cc1=O
InChIInChI=1S/C20H18Cl2N4O5/c1-3-25-13(10-24-11-23-9-17(24)26(29)30)8-16(27)18(20(28)31-4-2)19(25)12-5-6-14(21)15(22)7-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyZXCOFMFBVWOOBC-UHFFFAOYSA-N
MW465.29 g/mol
LogP4.17
Rot. Bonds7

About ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate

ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate (PubChem CID 168932844) has the molecular formula C20H18Cl2N4O5 and a molecular weight of 465.29 g/mol. Its IUPAC name is ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate
PubChem CID168932844
Molecular FormulaC20H18Cl2N4O5
Molecular Weight465.29 g/mol
Exact Mass464.07
IUPAC Nameethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)n(CC)c(Cn2cncc2[N+](=O)[O-])cc1=O
InChIInChI=1S/C20H18Cl2N4O5/c1-3-25-13(10-24-11-23-9-17(24)26(29)30)8-16(27)18(20(28)31-4-2)19(25)12-5-6-14(21)15(22)7-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyZXCOFMFBVWOOBC-UHFFFAOYSA-N
XLogP4.17
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-iodo-4-oxopyridine-3-carboxylate
CID 170604899
ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[[4-(methoxyamino)-5-methylpyrazol-1-yl]methyl]-4-oxopyridine-3-carboxylate
CID 168932786
2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932750
2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 168932864
6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932855
2-(3,4-dichlorophenyl)-6-ethoxy-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604862
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-methyl-4-oxopyridine-3-carboxylic acid
CID 14075314
2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604688
6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604819
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid
CID 168932835
6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604777

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate (CID 168932844) is ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)n(CC)c(Cn2cncc2[N+](=O)[O-])cc1=O.
What is the InChIKey of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate?
The InChIKey is ZXCOFMFBVWOOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O5/c1-3-25-13(10-24-11-23-9-17(24)26(29)30)8-16(27)18(20(28)31-4-2)19(25)12-5-6-14(21)15(22)7-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate?
ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate has a molecular weight of 465.29 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-nitroimidazol-1-yl)methyl]-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 168932844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).