methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate

C21H20ClFN2O2 — CID 25094258

IUPACmethyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)N=CN(CC2CC2)C1c1ccc(Cl)cc1F
InChIInChI=1S/C21H20ClFN2O2/c1-27-20(26)21(15-5-3-2-4-6-15)19(17-10-9-16(22)11-18(17)23)25(13-24-21)12-14-7-8-14/h2-6,9-11,13-14,19H,7-8,12H2,1H3
InChIKeyLCUZILBSTNSMEU-UHFFFAOYSA-N
MW386.85 g/mol
LogP4.34
Rot. Bonds5

About methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate

methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 25094258) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID25094258
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC Namemethyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)N=CN(CC2CC2)C1c1ccc(Cl)cc1F
InChIInChI=1S/C21H20ClFN2O2/c1-27-20(26)21(15-5-3-2-4-6-15)19(17-10-9-16(22)11-18(17)23)25(13-24-21)12-14-7-8-14/h2-6,9-11,13-14,19H,7-8,12H2,1H3
InChIKeyLCUZILBSTNSMEU-UHFFFAOYSA-N
XLogP4.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 25094258) is methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate is COC(=O)C1(c2ccccc2)N=CN(CC2CC2)C1c1ccc(Cl)cc1F.
What is the InChIKey of methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is LCUZILBSTNSMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c1-27-20(26)21(15-5-3-2-4-6-15)19(17-10-9-16(22)11-18(17)23)25(13-24-21)12-14-7-8-14/h2-6,9-11,13-14,19H,7-8,12H2,1H3.
What are the key properties of methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 386.85 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 25094258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).