2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid

C18H11Cl2F3N2O2 — CID 11407342

IUPAC2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11Cl2F3N2O2/c1-9-15(17(26)27)24-16(13-7-4-11(19)8-14(13)20)25(9)12-5-2-10(3-6-12)18(21,22)23/h2-8H,1H3,(H,26,27)
InChIKeyXJQDCMMEDVRVBS-UHFFFAOYSA-N
MW415.20 g/mol
LogP5.87
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid

2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid (PubChem CID 11407342) has the molecular formula C18H11Cl2F3N2O2 and a molecular weight of 415.20 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
PubChem CID11407342
Molecular FormulaC18H11Cl2F3N2O2
Molecular Weight415.20 g/mol
Exact Mass414.01
IUPAC Name2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11Cl2F3N2O2/c1-9-15(17(26)27)24-16(13-7-4-11(19)8-14(13)20)25(9)12-5-2-10(3-6-12)18(21,22)23/h2-8H,1H3,(H,26,27)
InChIKeyXJQDCMMEDVRVBS-UHFFFAOYSA-N
XLogP5.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid (CID 11407342) is 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid is Cc1c(C(=O)O)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is XJQDCMMEDVRVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O2/c1-9-15(17(26)27)24-16(13-7-4-11(19)8-14(13)20)25(9)12-5-2-10(3-6-12)18(21,22)23/h2-8H,1H3,(H,26,27).
What are the key properties of 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid has a molecular weight of 415.20 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 11407342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).