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

C24H23N2O3P — CID 135065071

IUPACmethyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccccc1
InChIInChI=1S/C24H23N2O3P/c1-24(19-12-6-3-7-13-19)22(23(27)29-2)25-18-26(24)30(28,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,22H,1-2H3/t22-,24-/m0/s1
InChIKeyJOYSRHIXIALNIR-UPVQGACJSA-N
MW418.43 g/mol
LogP3.72
Rot. Bonds5

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

methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate (PubChem CID 135065071) has the molecular formula C24H23N2O3P and a molecular weight of 418.43 g/mol. Its IUPAC name is methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
PubChem CID135065071
Molecular FormulaC24H23N2O3P
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Namemethyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccccc1
InChIInChI=1S/C24H23N2O3P/c1-24(19-12-6-3-7-13-19)22(23(27)29-2)25-18-26(24)30(28,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,22H,1-2H3/t22-,24-/m0/s1
InChIKeyJOYSRHIXIALNIR-UPVQGACJSA-N
XLogP3.72
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.72
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 (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231639
methyl (4R,5R)-3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591521
methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate
CID 44591522
methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591523
methyl 5-butan-2-yl-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
CID 23629772
methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 23629833
methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
CID 23629883
methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
CID 23629885
methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-propyl-4H-imidazole-5-carboxylate
CID 23629936
methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
CID 23629938
methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate
CID 23629941
methyl 3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate
CID 23629943

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate?
The IUPAC name of methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate (CID 135065071) is methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate is COC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccccc1.
What is the InChIKey of methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate?
The InChIKey is JOYSRHIXIALNIR-UPVQGACJSA-N. The full InChI is InChI=1S/C24H23N2O3P/c1-24(19-12-6-3-7-13-19)22(23(27)29-2)25-18-26(24)30(28,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,22H,1-2H3/t22-,24-/m0/s1.
What are the key properties of methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate?
methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate is sourced from PubChem (CID 135065071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).