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

C24H22ClN2O3P — CID 135065585

IUPACmethyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN2O3P/c1-24(18-13-15-19(25)16-14-18)22(23(28)30-2)26-17-27(24)31(29,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,22H,1-2H3/t22-,24-/m0/s1
InChIKeyGSSIXBNTAMGMDV-UPVQGACJSA-N
MW452.88 g/mol
LogP4.37
Rot. Bonds5

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

methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate (PubChem CID 135065585) has the molecular formula C24H22ClN2O3P and a molecular weight of 452.88 g/mol. Its IUPAC name is methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
PubChem CID135065585
Molecular FormulaC24H22ClN2O3P
Molecular Weight452.88 g/mol
Exact Mass452.11
IUPAC Namemethyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN2O3P/c1-24(18-13-15-19(25)16-14-18)22(23(28)30-2)26-17-27(24)31(29,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,22H,1-2H3/t22-,24-/m0/s1
InChIKeyGSSIXBNTAMGMDV-UPVQGACJSA-N
XLogP4.37
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 54.37
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

ethyl (4R,5R)-3-benzyl-4-(4-chlorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 42630201
ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591620
methyl (4S,5R)-4,5-bis(4-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazole-5-carboxylate
CID 90667277
methyl (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 54766769
methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
CID 23629884
methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylate
CID 23629937
methyl 3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
CID 23630000
methyl 5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 23630036
methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
CID 23630108
methyl 4-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 25094258
3-butyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylic acid
CID 151820386
5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazole-5-carboxylic acid
CID 152526371

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The IUPAC name of methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate (CID 135065585) is methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate is COC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccc(Cl)cc1.
What is the InChIKey of methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
The InChIKey is GSSIXBNTAMGMDV-UPVQGACJSA-N. The full InChI is InChI=1S/C24H22ClN2O3P/c1-24(18-13-15-19(25)16-14-18)22(23(28)30-2)26-17-27(24)31(29,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,22H,1-2H3/t22-,24-/m0/s1.
What are the key properties of methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate?
methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate has a molecular weight of 452.88 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate is sourced from PubChem (CID 135065585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).