ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate

C22H29BrCl2N2O2 — CID 143066911

IUPACethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate
SMILESC/C=C\C=C(\Cl)Cc1nc(C(=O)OCC)c(Br)n1-c1ccc(Cl)cc1.CC.CC
InChIInChI=1S/C18H17BrCl2N2O2.2C2H6/c1-3-5-6-13(21)11-15-22-16(18(24)25-4-2)17(19)23(15)14-9-7-12(20)8-10-14;2*1-2/h3,5-10H,4,11H2,1-2H3;2*1-2H3/b5-3-,13-6+;;
InChIKeyBSHKXRHYALTSQG-JEFMXPAHSA-N
MW504.30 g/mol
LogP7.76
Rot. Bonds6

About ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate

ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate (PubChem CID 143066911) has the molecular formula C22H29BrCl2N2O2 and a molecular weight of 504.30 g/mol. Its IUPAC name is ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate
PubChem CID143066911
Molecular FormulaC22H29BrCl2N2O2
Molecular Weight504.30 g/mol
Exact Mass502.08
IUPAC Nameethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate
SMILESC/C=C\C=C(\Cl)Cc1nc(C(=O)OCC)c(Br)n1-c1ccc(Cl)cc1.CC.CC
InChIInChI=1S/C18H17BrCl2N2O2.2C2H6/c1-3-5-6-13(21)11-15-22-16(18(24)25-4-2)17(19)23(15)14-9-7-12(20)8-10-14;2*1-2/h3,5-10H,4,11H2,1-2H3;2*1-2H3/b5-3-,13-6+;;
InChIKeyBSHKXRHYALTSQG-JEFMXPAHSA-N
XLogP7.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.30
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-bromophenyl)-2-(4-chlorophenyl)-5-methylimidazole-4-carboxylate
CID 176912169
ethyl 2-[(3E)-3-chloropenta-1,3-dien-2-yl]-1-(4-chlorophenyl)-5-formylimidazole-4-carboxylate
CID 142992078
ethyl 3-bromo-6-chloroimidazo[1,2-a]pyridine-2-carboxylate
CID 5260614
ethyl 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylate
CID 164852991
ethyl 1-(4-bromo-3-fluorophenyl)-5-chloro-2-ethylimidazole-4-carboxylate
CID 146286624
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 5-bromo-1-(5-chloro-2-methylphenyl)-2-(3-methylphenyl)imidazole-4-carboxylate
CID 67032003
ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate
CID 2738965
ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate
CID 170871926
ethyl 1-(4-chlorophenyl)-2-[(Z)-pent-3-en-2-yl]imidazole-4-carboxylate
CID 142955007
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate?
The IUPAC name of ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate (CID 143066911) is ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate?
The canonical SMILES for ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate is C/C=C\C=C(\Cl)Cc1nc(C(=O)OCC)c(Br)n1-c1ccc(Cl)cc1.CC.CC.
What is the InChIKey of ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate?
The InChIKey is BSHKXRHYALTSQG-JEFMXPAHSA-N. The full InChI is InChI=1S/C18H17BrCl2N2O2.2C2H6/c1-3-5-6-13(21)11-15-22-16(18(24)25-4-2)17(19)23(15)14-9-7-12(20)8-10-14;2*1-2/h3,5-10H,4,11H2,1-2H3;2*1-2H3/b5-3-,13-6+;;.
What are the key properties of ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate?
ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate has a molecular weight of 504.30 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-bromo-2-[(2E,4Z)-2-chlorohexa-2,4-dienyl]-1-(4-chlorophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 143066911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).