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

C21H20Cl2N2O2 — CID 90667277

IUPACmethyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(Cl)cc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2O2/c1-27-20(26)21(16-6-10-18(23)11-7-16)19(15-4-8-17(22)9-5-15)25(13-24-21)12-14-2-3-14/h4-11,13-14,19H,2-3,12H2,1H3/t19-,21+/m0/s1
InChIKeyTWIKWHQOMXDELG-PZJWPPBQSA-N
MW403.31 g/mol
LogP4.86
Rot. Bonds5

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

methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate (PubChem CID 90667277) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate
PubChem CID90667277
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Namemethyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(Cl)cc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2O2/c1-27-20(26)21(16-6-10-18(23)11-7-16)19(15-4-8-17(22)9-5-15)25(13-24-21)12-14-2-3-14/h4-11,13-14,19H,2-3,12H2,1H3/t19-,21+/m0/s1
InChIKeyTWIKWHQOMXDELG-PZJWPPBQSA-N
XLogP4.86
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate (CID 90667277) is methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate is COC(=O)[C@]1(c2ccc(Cl)cc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate?
The InChIKey is TWIKWHQOMXDELG-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-27-20(26)21(16-6-10-18(23)11-7-16)19(15-4-8-17(22)9-5-15)25(13-24-21)12-14-2-3-14/h4-11,13-14,19H,2-3,12H2,1H3/t19-,21+/m0/s1.
What are the key properties of methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate?
methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate has a molecular weight of 403.31 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 90667277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).