benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate

C37H33N2O3P — CID 135064666

IUPACbenzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate
SMILESCc1ccc([C@@]2(C)[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N=CN2P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H33N2O3P/c1-28-23-25-31(26-24-28)37(2)35(36(40)42-34(29-15-7-3-8-16-29)30-17-9-4-10-18-30)38-27-39(37)43(41,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-27,34-35H,1-2H3/t35-,37-/m0/s1
InChIKeySRTLZARMLYQFDA-JSXFGMRASA-N
MW584.66 g/mol
LogP7.18
Rot. Bonds8

About benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate

benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate (PubChem CID 135064666) has the molecular formula C37H33N2O3P and a molecular weight of 584.66 g/mol. Its IUPAC name is benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate
PubChem CID135064666
Molecular FormulaC37H33N2O3P
Molecular Weight584.66 g/mol
Exact Mass584.22
IUPAC Namebenzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate
SMILESCc1ccc([C@@]2(C)[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N=CN2P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H33N2O3P/c1-28-23-25-31(26-24-28)37(2)35(36(40)42-34(29-15-7-3-8-16-29)30-17-9-4-10-18-30)38-27-39(37)43(41,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-27,34-35H,1-2H3/t35-,37-/m0/s1
InChIKeySRTLZARMLYQFDA-JSXFGMRASA-N
XLogP7.18
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231640
methyl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
CID 101878127
benzhydryl (4R,5S)-5-methyl-5-phenyl-1,4-dihydroimidazole-4-carboxylate
CID 101879932
benzhydryl (4R,5R)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135056507
benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
CID 135064662
benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
CID 135064663
benzhydryl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064664
benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064665
benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate
CID 135064667
benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064668
benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 135064669
benzhydryl (4R,5R)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 135064670

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate?
The IUPAC name of benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate (CID 135064666) is benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate.
What is the SMILES notation for benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate?
The canonical SMILES for benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate is Cc1ccc([C@@]2(C)[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N=CN2P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate?
The InChIKey is SRTLZARMLYQFDA-JSXFGMRASA-N. The full InChI is InChI=1S/C37H33N2O3P/c1-28-23-25-31(26-24-28)37(2)35(36(40)42-34(29-15-7-3-8-16-29)30-17-9-4-10-18-30)38-27-39(37)43(41,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-27,34-35H,1-2H3/t35-,37-/m0/s1.
What are the key properties of benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate?
benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate has a molecular weight of 584.66 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate is sourced from PubChem (CID 135064666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).