methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate

C23H25ClN2O2 — CID 59842081

IUPACmethyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)N=CN(C2CCCCC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O2/c1-28-22(27)23(18-8-4-2-5-9-18)21(17-12-14-19(24)15-13-17)26(16-25-23)20-10-6-3-7-11-20/h2,4-5,8-9,12-16,20-21H,3,6-7,10-11H2,1H3
InChIKeySOCCKEKTGKWULB-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.13
Rot. Bonds4

About methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate

methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 59842081) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID59842081
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Namemethyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)N=CN(C2CCCCC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O2/c1-28-22(27)23(18-8-4-2-5-9-18)21(17-12-14-19(24)15-13-17)26(16-25-23)20-10-6-3-7-11-20/h2,4-5,8-9,12-16,20-21H,3,6-7,10-11H2,1H3
InChIKeySOCCKEKTGKWULB-UHFFFAOYSA-N
XLogP5.13
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate (CID 59842081) is methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate is COC(=O)C1(c2ccccc2)N=CN(C2CCCCC2)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is SOCCKEKTGKWULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-28-22(27)23(18-8-4-2-5-9-18)21(17-12-14-19(24)15-13-17)26(16-25-23)20-10-6-3-7-11-20/h2,4-5,8-9,12-16,20-21H,3,6-7,10-11H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate?
methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 396.92 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 59842081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).