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

C28H31N2O4P — CID 132528043

IUPACpropan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate
SMILESCOc1ccc([C@]2(C)N(P(=O)(c3ccccc3)c3ccccc3)C=N[C@@]2(C)C(=O)OC(C)C)cc1
InChIInChI=1S/C28H31N2O4P/c1-21(2)34-26(31)27(3)28(4,22-16-18-23(33-5)19-17-22)30(20-29-27)35(32,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-21H,1-5H3/t27-,28-/m0/s1
InChIKeyMVQMUUGMCUARKZ-NSOVKSMOSA-N
MW490.54 g/mol
LogP4.89
Rot. Bonds7

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

propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate (PubChem CID 132528043) has the molecular formula C28H31N2O4P and a molecular weight of 490.54 g/mol. Its IUPAC name is propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate
PubChem CID132528043
Molecular FormulaC28H31N2O4P
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Namepropan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate
SMILESCOc1ccc([C@]2(C)N(P(=O)(c3ccccc3)c3ccccc3)C=N[C@@]2(C)C(=O)OC(C)C)cc1
InChIInChI=1S/C28H31N2O4P/c1-21(2)34-26(31)27(3)28(4,22-16-18-23(33-5)19-17-22)30(20-29-27)35(32,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-21H,1-5H3/t27-,28-/m0/s1
InChIKeyMVQMUUGMCUARKZ-NSOVKSMOSA-N
XLogP4.89
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate with MolForge

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Launch Full Analysis

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,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 135065394
methyl (4R,5R)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 135065395
5-benzyl-4-(4-methoxyphenyl)-3-(2-methylpropyl)-4H-imidazole-5-carboxylic acid
CID 140474638

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate?
The IUPAC name of propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate (CID 132528043) is propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate.
What is the SMILES notation for propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate?
The canonical SMILES for propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate is COc1ccc([C@]2(C)N(P(=O)(c3ccccc3)c3ccccc3)C=N[C@@]2(C)C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate?
The InChIKey is MVQMUUGMCUARKZ-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H31N2O4P/c1-21(2)34-26(31)27(3)28(4,22-16-18-23(33-5)19-17-22)30(20-29-27)35(32,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-21H,1-5H3/t27-,28-/m0/s1.
What are the key properties of propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate?
propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-methoxyphenyl)-4,5-dimethylimidazole-4-carboxylate is sourced from PubChem (CID 132528043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).