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

C36H30ClN2O3P — CID 135064665

IUPACbenzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
SMILESC[C@@]1(c2ccc(Cl)cc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30ClN2O3P/c1-36(29-22-24-30(37)25-23-29)34(35(40)42-33(27-14-6-2-7-15-27)28-16-8-3-9-17-28)38-26-39(36)43(41,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-26,33-34H,1H3/t34-,36+/m0/s1
InChIKeyWWGMMHTWRPZPED-PUDHBBIYSA-N
MW605.07 g/mol
LogP7.53
Rot. Bonds8

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

benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate (PubChem CID 135064665) has the molecular formula C36H30ClN2O3P and a molecular weight of 605.07 g/mol. Its IUPAC name is benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
PubChem CID135064665
Molecular FormulaC36H30ClN2O3P
Molecular Weight605.07 g/mol
Exact Mass604.17
IUPAC Namebenzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
SMILESC[C@@]1(c2ccc(Cl)cc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30ClN2O3P/c1-36(29-22-24-30(37)25-23-29)34(35(40)42-33(27-14-6-2-7-15-27)28-16-8-3-9-17-28)38-26-39(36)43(41,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-26,33-34H,1H3/t34-,36+/m0/s1
InChIKeyWWGMMHTWRPZPED-PUDHBBIYSA-N
XLogP7.53
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.07
LogP ≤ 57.53
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,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,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,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064668
benzhydryl (4R,5S)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064671
benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064672
methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135065585
methyl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135065586
benzhydryl (4R,5S)-1-diphenylphosphanyl-5-(4-fluorophenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 101879931

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The IUPAC name of benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate (CID 135064665) is benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate.
What is the SMILES notation for benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The canonical SMILES for benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate is C[C@@]1(c2ccc(Cl)cc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The InChIKey is WWGMMHTWRPZPED-PUDHBBIYSA-N. The full InChI is InChI=1S/C36H30ClN2O3P/c1-36(29-22-24-30(37)25-23-29)34(35(40)42-33(27-14-6-2-7-15-27)28-16-8-3-9-17-28)38-26-39(36)43(41,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-26,33-34H,1H3/t34-,36+/m0/s1.
What are the key properties of benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate has a molecular weight of 605.07 g/mol, XLogP of 7.53, 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-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate is sourced from PubChem (CID 135064665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).