methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate

C25H24N2O3 — CID 70643384

IUPACmethyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N=CN(Cc2ccccc2)[C@H]1c1ccc(C)cc1O
InChIInChI=1S/C25H24N2O3/c1-18-13-14-21(22(28)15-18)23-25(24(29)30-2,20-11-7-4-8-12-20)26-17-27(23)16-19-9-5-3-6-10-19/h3-15,17,23,28H,16H2,1-2H3/t23-,25+/m0/s1
InChIKeyOJIJZQNJHJXUKD-UKILVPOCSA-N
MW400.48 g/mol
LogP4.35
Rot. Bonds5

About methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate

methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 70643384) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID70643384
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Namemethyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N=CN(Cc2ccccc2)[C@H]1c1ccc(C)cc1O
InChIInChI=1S/C25H24N2O3/c1-18-13-14-21(22(28)15-18)23-25(24(29)30-2,20-11-7-4-8-12-20)26-17-27(23)16-19-9-5-3-6-10-19/h3-15,17,23,28H,16H2,1-2H3/t23-,25+/m0/s1
InChIKeyOJIJZQNJHJXUKD-UKILVPOCSA-N
XLogP4.35
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 70643384) is methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate is COC(=O)[C@]1(c2ccccc2)N=CN(Cc2ccccc2)[C@H]1c1ccc(C)cc1O.
What is the InChIKey of methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is OJIJZQNJHJXUKD-UKILVPOCSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-18-13-14-21(22(28)15-18)23-25(24(29)30-2,20-11-7-4-8-12-20)26-17-27(23)16-19-9-5-3-6-10-19/h3-15,17,23,28H,16H2,1-2H3/t23-,25+/m0/s1.
What are the key properties of methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-3-benzyl-4-(2-hydroxy-4-methylphenyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 70643384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).