benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate

C36H29Cl2N2O3P — CID 135064672

IUPACbenzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
SMILESC[C@]1(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H29Cl2N2O3P/c1-36(28-22-23-31(37)32(38)24-28)34(35(41)43-33(26-14-6-2-7-15-26)27-16-8-3-9-17-27)39-25-40(36)44(42,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-25,33-34H,1H3/t34-,36-/m0/s1
InChIKeyFPCZFSUYDSFDJG-GIWKVKTRSA-N
MW639.52 g/mol
LogP8.18
Rot. Bonds8

About benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate

benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate (PubChem CID 135064672) has the molecular formula C36H29Cl2N2O3P and a molecular weight of 639.52 g/mol. Its IUPAC name is benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
PubChem CID135064672
Molecular FormulaC36H29Cl2N2O3P
Molecular Weight639.52 g/mol
Exact Mass638.13
IUPAC Namebenzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
SMILESC[C@]1(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H29Cl2N2O3P/c1-36(28-22-23-31(37)32(38)24-28)34(35(41)43-33(26-14-6-2-7-15-26)27-16-8-3-9-17-27)39-25-40(36)44(42,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-25,33-34H,1H3/t34-,36-/m0/s1
InChIKeyFPCZFSUYDSFDJG-GIWKVKTRSA-N
XLogP8.18
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.52
LogP ≤ 58.18
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,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)-1-diphenylphosphanyl-5-(4-fluorophenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 101879931
(3,4-dichlorophenyl)methyl 3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 25262151
benzhydryl (4R,5S)-1-diphenylphosphanyl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
CID 101879928
benzhydryl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphanyl-5-methyl-4H-imidazole-4-carboxylate
CID 101879929
propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate
CID 132528045

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The IUPAC name of benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate (CID 135064672) is benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate.
What is the SMILES notation for benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The canonical SMILES for benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate is C[C@]1(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The InChIKey is FPCZFSUYDSFDJG-GIWKVKTRSA-N. The full InChI is InChI=1S/C36H29Cl2N2O3P/c1-36(28-22-23-31(37)32(38)24-28)34(35(41)43-33(26-14-6-2-7-15-26)27-16-8-3-9-17-27)39-25-40(36)44(42,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-25,33-34H,1H3/t34-,36-/m0/s1.
What are the key properties of benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate has a molecular weight of 639.52 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (4R,5S)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate is sourced from PubChem (CID 135064672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).