ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate

C23H22Cl2F2N2O2 — CID 67032083

IUPACethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(CC(C)(C)C)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H22Cl2F2N2O2/c1-5-31-22(30)20-21(13-9-10-16(26)15(25)11-13)29(18(28-20)12-23(2,3)4)17-8-6-7-14(24)19(17)27/h6-11H,5,12H2,1-4H3
InChIKeyBPOBLFHIHODDJC-UHFFFAOYSA-N
MW467.34 g/mol
LogP6.89
Rot. Bonds5

About ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate

ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate (PubChem CID 67032083) has the molecular formula C23H22Cl2F2N2O2 and a molecular weight of 467.34 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate
PubChem CID67032083
Molecular FormulaC23H22Cl2F2N2O2
Molecular Weight467.34 g/mol
Exact Mass466.10
IUPAC Nameethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(CC(C)(C)C)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H22Cl2F2N2O2/c1-5-31-22(30)20-21(13-9-10-16(26)15(25)11-13)29(18(28-20)12-23(2,3)4)17-8-6-7-14(24)19(17)27/h6-11H,5,12H2,1-4H3
InChIKeyBPOBLFHIHODDJC-UHFFFAOYSA-N
XLogP6.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.34
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate (CID 67032083) is ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate is CCOC(=O)c1nc(CC(C)(C)C)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate?
The InChIKey is BPOBLFHIHODDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2O2/c1-5-31-22(30)20-21(13-9-10-16(26)15(25)11-13)29(18(28-20)12-23(2,3)4)17-8-6-7-14(24)19(17)27/h6-11H,5,12H2,1-4H3.
What are the key properties of ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate?
ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate has a molecular weight of 467.34 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-(2,2-dimethylpropyl)imidazole-4-carboxylate is sourced from PubChem (CID 67032083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).