methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate

C24H22BrN2O3P — CID 135066058

IUPACmethyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@]1(C)c1cccc(Br)c1
InChIInChI=1S/C24H22BrN2O3P/c1-24(18-10-9-11-19(25)16-18)22(23(28)30-2)26-17-27(24)31(29,20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-17,22H,1-2H3/t22-,24+/m0/s1
InChIKeyKGVWTSLYXJGOQY-LADGPHEKSA-N
MW497.33 g/mol
LogP4.48
Rot. Bonds5

About methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate

methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate (PubChem CID 135066058) has the molecular formula C24H22BrN2O3P and a molecular weight of 497.33 g/mol. Its IUPAC name is methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
PubChem CID135066058
Molecular FormulaC24H22BrN2O3P
Molecular Weight497.33 g/mol
Exact Mass496.06
IUPAC Namemethyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@]1(C)c1cccc(Br)c1
InChIInChI=1S/C24H22BrN2O3P/c1-24(18-10-9-11-19(25)16-18)22(23(28)30-2)26-17-27(24)31(29,20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-17,22H,1-2H3/t22-,24+/m0/s1
InChIKeyKGVWTSLYXJGOQY-LADGPHEKSA-N
XLogP4.48
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 25262152
methyl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
CID 101878127
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
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
methyl (4R,5S)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135066057
propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate
CID 132528044
methyl 4-(4-bromophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 25094259
methyl (4S,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
CID 101878128
methyl (4R,5R)-3-diphenylphosphoryl-4-methyl-5-phenyl-4H-imidazole-5-carboxylate
CID 140275876

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate (CID 135066058) is methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate is COC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@]1(C)c1cccc(Br)c1.
What is the InChIKey of methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The InChIKey is KGVWTSLYXJGOQY-LADGPHEKSA-N. The full InChI is InChI=1S/C24H22BrN2O3P/c1-24(18-10-9-11-19(25)16-18)22(23(28)30-2)26-17-27(24)31(29,20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-17,22H,1-2H3/t22-,24+/m0/s1.
What are the key properties of methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate has a molecular weight of 497.33 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-(3-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate is sourced from PubChem (CID 135066058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).