ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate

C18H16Cl2N2O3 — CID 142992078

IUPACethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate
SMILESC=C(/C(Cl)=C\C)c1nc(C(=O)OCC)c(C=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2N2O3/c1-4-14(20)11(3)17-21-16(18(24)25-5-2)15(10-23)22(17)13-8-6-12(19)7-9-13/h4,6-10H,3,5H2,1-2H3/b14-4+
InChIKeyBHPQYUFDZJJTOF-LNKIKWGQSA-N
MW379.24 g/mol
LogP4.67
Rot. Bonds6

About ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate

ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate (PubChem CID 142992078) has the molecular formula C18H16Cl2N2O3 and a molecular weight of 379.24 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate
PubChem CID142992078
Molecular FormulaC18H16Cl2N2O3
Molecular Weight379.24 g/mol
Exact Mass378.05
IUPAC Nameethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate
SMILESC=C(/C(Cl)=C\C)c1nc(C(=O)OCC)c(C=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2N2O3/c1-4-14(20)11(3)17-21-16(18(24)25-5-2)15(10-23)22(17)13-8-6-12(19)7-9-13/h4,6-10H,3,5H2,1-2H3/b14-4+
InChIKeyBHPQYUFDZJJTOF-LNKIKWGQSA-N
XLogP4.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(4-bromophenyl)-2-(4-chlorophenyl)-5-methylimidazole-4-carboxylate
CID 176912169
ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate
CID 143066911
ethyl 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylate
CID 164852991
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate
CID 2738965
ethyl 1-(4-chlorophenyl)-2-[(Z)-pent-3-en-2-yl]imidazole-4-carboxylate
CID 142955007
ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
CID 164668350
ethyl 1-(4-chlorophenyl)-5-methoxy-4-methylpyrazole-3-carboxylate
CID 142640195
ethyl 2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carboxylate
CID 59863038
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 71743488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate (CID 142992078) is ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate is C=C(/C(Cl)=C\C)c1nc(C(=O)OCC)c(C=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate?
The InChIKey is BHPQYUFDZJJTOF-LNKIKWGQSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3/c1-4-14(20)11(3)17-21-16(18(24)25-5-2)15(10-23)22(17)13-8-6-12(19)7-9-13/h4,6-10H,3,5H2,1-2H3/b14-4+.
What are the key properties of ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate?
ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate has a molecular weight of 379.24 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate is sourced from PubChem (CID 142992078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).