propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate

C27H28ClN2O3P — CID 132528045

IUPACpropan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate
SMILESCC(C)OC(=O)[C@]1(C)N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1cccc(Cl)c1
InChIInChI=1S/C27H28ClN2O3P/c1-20(2)33-25(31)26(3)27(4,21-12-11-13-22(28)18-21)30(19-29-26)34(32,23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-20H,1-4H3/t26-,27-/m0/s1
InChIKeyFSFTYDBMIVSRAI-SVBPBHIXSA-N
MW494.96 g/mol
LogP5.54
Rot. Bonds6

About propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate

propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate (PubChem CID 132528045) has the molecular formula C27H28ClN2O3P and a molecular weight of 494.96 g/mol. Its IUPAC name is propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate
PubChem CID132528045
Molecular FormulaC27H28ClN2O3P
Molecular Weight494.96 g/mol
Exact Mass494.15
IUPAC Namepropan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate
SMILESCC(C)OC(=O)[C@]1(C)N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1cccc(Cl)c1
InChIInChI=1S/C27H28ClN2O3P/c1-20(2)33-25(31)26(3)27(4,21-12-11-13-22(28)18-21)30(19-29-26)34(32,23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-20H,1-4H3/t26-,27-/m0/s1
InChIKeyFSFTYDBMIVSRAI-SVBPBHIXSA-N
XLogP5.54
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 55.54
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

Methyl 1-(3-chloro-4-fluorobenzyl)-5,5-dimethyl-4-phenyl-4,5-dihydro-1h-imidazole-4-carboxylate
CID 135391635
methyl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
CID 101878127
benzhydryl (4R,5R)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135056507
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)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064672
methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
CID 135065071
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
propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate
CID 132528044
methyl 4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethyl]-5-phenyl-4H-imidazole-5-carboxylate
CID 59842059
methyl 4-(4-chlorophenyl)-3-cyclohexyl-5-phenyl-4H-imidazole-5-carboxylate
CID 59842081

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate?
The IUPAC name of propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate (CID 132528045) is propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate.
What is the SMILES notation for propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate?
The canonical SMILES for propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate is CC(C)OC(=O)[C@]1(C)N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1cccc(Cl)c1.
What is the InChIKey of propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate?
The InChIKey is FSFTYDBMIVSRAI-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H28ClN2O3P/c1-20(2)33-25(31)26(3)27(4,21-12-11-13-22(28)18-21)30(19-29-26)34(32,23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-20H,1-4H3/t26-,27-/m0/s1.
What are the key properties of propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate?
propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate has a molecular weight of 494.96 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R,5S)-5-(3-chlorophenyl)-1-diphenylphosphoryl-4,5-dimethylimidazole-4-carboxylate is sourced from PubChem (CID 132528045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).