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

C25H25N2O4P — CID 135065394

IUPACmethyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccc(OC)cc1
InChIInChI=1S/C25H25N2O4P/c1-25(19-14-16-20(30-2)17-15-19)23(24(28)31-3)26-18-27(25)32(29,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18,23H,1-3H3/t23-,25-/m0/s1
InChIKeyCDTLYZKKBCSUEO-ZCYQVOJMSA-N
MW448.46 g/mol
LogP3.72
Rot. Bonds6

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

methyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate (PubChem CID 135065394) has the molecular formula C25H25N2O4P and a molecular weight of 448.46 g/mol. Its IUPAC name is methyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
PubChem CID135065394
Molecular FormulaC25H25N2O4P
Molecular Weight448.46 g/mol
Exact Mass448.16
IUPAC Namemethyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccc(OC)cc1
InChIInChI=1S/C25H25N2O4P/c1-25(19-14-16-20(30-2)17-15-19)23(24(28)31-3)26-18-27(25)32(29,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18,23H,1-3H3/t23-,25-/m0/s1
InChIKeyCDTLYZKKBCSUEO-ZCYQVOJMSA-N
XLogP3.72
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,5R)-3-benzyl-4-(4-methoxyphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591589
ethyl (4R,5R)-3-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591608
ethyl (4R,5R)-3-benzyl-2-(4-methoxyphenyl)-4,5-diphenyl-4H-imidazole-5-carboxylate
CID 71762098
1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942269
(4S,5R)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid
CID 135002733
(4S,5S)-3-benzyl-4-(4-methoxyphenyl)-2-methyl-5-phenyl-4H-imidazole-5-carboxylic acid
CID 135005210
Methyl 1-butyl-3-[(4-methoxyphenyl)methyl]-5-phenyl-4,5-dihydroimidazol-3-ium-4-carboxylate
CID 135021740
benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 135064669
benzhydryl (4R,5R)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 135064670
methyl (4R,5R)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 135065395
3-benzyl-4-(4-methoxyphenyl)-2,5-dimethyl-4H-imidazole-5-carboxylic acid
CID 10337213
(4S,5S)-3-benzyl-4-(4-methoxyphenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid
CID 11153829

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate?
The IUPAC name of methyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate (CID 135065394) is methyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate is COC(=O)[C@@H]1N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccc(OC)cc1.
What is the InChIKey of methyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate?
The InChIKey is CDTLYZKKBCSUEO-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H25N2O4P/c1-25(19-14-16-20(30-2)17-15-19)23(24(28)31-3)26-18-27(25)32(29,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18,23H,1-3H3/t23-,25-/m0/s1.
What are the key properties of methyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate?
methyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate has a molecular weight of 448.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate is sourced from PubChem (CID 135065394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).