benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate

C36H30BrN2O3P — CID 135064668

IUPACbenzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
SMILESC[C@@]1(c2ccccc2Br)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30BrN2O3P/c1-36(31-24-14-15-25-32(31)37)34(35(40)42-33(27-16-6-2-7-17-27)28-18-8-3-9-19-28)38-26-39(36)43(41,29-20-10-4-11-21-29)30-22-12-5-13-23-30/h2-26,33-34H,1H3/t34-,36+/m0/s1
InChIKeyBCQGINKOCQDRAR-PUDHBBIYSA-N
MW649.53 g/mol
LogP7.64
Rot. Bonds8

About benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate

benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate (PubChem CID 135064668) has the molecular formula C36H30BrN2O3P and a molecular weight of 649.53 g/mol. Its IUPAC name is benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
PubChem CID135064668
Molecular FormulaC36H30BrN2O3P
Molecular Weight649.53 g/mol
Exact Mass648.12
IUPAC Namebenzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
SMILESC[C@@]1(c2ccccc2Br)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30BrN2O3P/c1-36(31-24-14-15-25-32(31)37)34(35(40)42-33(27-16-6-2-7-17-27)28-18-8-3-9-19-28)38-26-39(36)43(41,29-20-10-4-11-21-29)30-22-12-5-13-23-30/h2-26,33-34H,1H3/t34-,36+/m0/s1
InChIKeyBCQGINKOCQDRAR-PUDHBBIYSA-N
XLogP7.64
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.53
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate
CID 134949617
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,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate
CID 135064666
benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate
CID 135064667
benzhydryl (4R,5S)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064671
methyl (4R,5S)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135066057
methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135066058
benzhydryl (4R,5S)-1-diphenylphosphanyl-5-(4-fluorophenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 101879931
benzhydryl (4R,5S)-1-diphenylphosphanyl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
CID 101879928

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The IUPAC name of benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate (CID 135064668) is benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate.
What is the SMILES notation for benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The canonical SMILES for benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate is C[C@@]1(c2ccccc2Br)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The InChIKey is BCQGINKOCQDRAR-PUDHBBIYSA-N. The full InChI is InChI=1S/C36H30BrN2O3P/c1-36(31-24-14-15-25-32(31)37)34(35(40)42-33(27-16-6-2-7-17-27)28-18-8-3-9-19-28)38-26-39(36)43(41,29-20-10-4-11-21-29)30-22-12-5-13-23-30/h2-26,33-34H,1H3/t34-,36+/m0/s1.
What are the key properties of benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate has a molecular weight of 649.53 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate is sourced from PubChem (CID 135064668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).