methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate

C21H21ClN2O2 — CID 54766769

IUPACmethyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2/c1-26-20(25)21(17-5-3-2-4-6-17)19(16-9-11-18(22)12-10-16)24(14-23-21)13-15-7-8-15/h2-6,9-12,14-15,19H,7-8,13H2,1H3/t19-,21+/m0/s1
InChIKeyKKPFCCCQGQMYFC-PZJWPPBQSA-N
MW368.86 g/mol
LogP4.20
Rot. Bonds5

About methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate

methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 54766769) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID54766769
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Namemethyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2/c1-26-20(25)21(17-5-3-2-4-6-17)19(16-9-11-18(22)12-10-16)24(14-23-21)13-15-7-8-15/h2-6,9-12,14-15,19H,7-8,13H2,1H3/t19-,21+/m0/s1
InChIKeyKKPFCCCQGQMYFC-PZJWPPBQSA-N
XLogP4.20
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 54766769) is methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate is COC(=O)[C@]1(c2ccccc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is KKPFCCCQGQMYFC-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-26-20(25)21(17-5-3-2-4-6-17)19(16-9-11-18(22)12-10-16)24(14-23-21)13-15-7-8-15/h2-6,9-12,14-15,19H,7-8,13H2,1H3/t19-,21+/m0/s1.
What are the key properties of methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate?
methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 54766769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).