2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate

C26H20Cl4N2O3 — CID 69116105

IUPAC2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate
SMILESCc1c(C(=O)OCC(Cl)(Cl)Cl)nc(-c2ccccc2Cl)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H20Cl4N2O3/c1-17-23(25(33)35-16-26(28,29)30)31-24(21-9-5-6-10-22(21)27)32(17)19-11-13-20(14-12-19)34-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyDXHUUSLWPPEYSU-UHFFFAOYSA-N
MW550.27 g/mol
LogP7.61
Rot. Bonds7

About 2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate

2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate (PubChem CID 69116105) has the molecular formula C26H20Cl4N2O3 and a molecular weight of 550.27 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate
PubChem CID69116105
Molecular FormulaC26H20Cl4N2O3
Molecular Weight550.27 g/mol
Exact Mass548.02
IUPAC Name2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate
SMILESCc1c(C(=O)OCC(Cl)(Cl)Cl)nc(-c2ccccc2Cl)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H20Cl4N2O3/c1-17-23(25(33)35-16-26(28,29)30)31-24(21-9-5-6-10-22(21)27)32(17)19-11-13-20(14-12-19)34-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyDXHUUSLWPPEYSU-UHFFFAOYSA-N
XLogP7.61
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.27
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylic acid
CID 59465506
2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid
CID 16667170
N-[(1S,2R)-2-aminocyclohexyl]-2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxamide
CID 69235878
[2-(1,3-dioxoisoindol-2-yl)-2-methylpropyl] 4-phenylmethoxybenzoate
CID 10550523
ethyl 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propanoate
CID 71158049
2-(2-chlorophenyl)-1-(4-chlorophenyl)-5-ethylimidazole-4-carboxylic acid;piperidin-1-amine
CID 172783819
tert-butyl 2-(2-chlorophenyl)-5-phenylmethoxybenzoate
CID 16664137
4-phenylmethoxybenzoic acid
CID 68896574
4-(2-methyl-4-oxo-6-phenylmethoxyquinazolin-3-yl)benzoic acid
CID 42581400
2-(2-chlorophenyl)-1-(4-chlorophenyl)-5-ethylimidazole-4-carboxylic acid;piperidine-1-carboxamide
CID 161181256
[4-[2-(2-chlorophenyl)-4-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-5-methylimidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 16659584
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3297869

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate (CID 69116105) is 2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate is Cc1c(C(=O)OCC(Cl)(Cl)Cl)nc(-c2ccccc2Cl)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate?
The InChIKey is DXHUUSLWPPEYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl4N2O3/c1-17-23(25(33)35-16-26(28,29)30)31-24(21-9-5-6-10-22(21)27)32(17)19-11-13-20(14-12-19)34-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3.
What are the key properties of 2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate?
2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate has a molecular weight of 550.27 g/mol, XLogP of 7.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate is sourced from PubChem (CID 69116105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).