benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate

C37H33N2O4P — CID 135064669

About benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate

benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate (PubChem CID 135064669) has the molecular formula C37H33N2O4P and a molecular weight of 600.66 g/mol. Its IUPAC name is benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
• PubChem CID: 135064669
• Molecular Formula: C37H33N2O4P
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.22
• IUPAC Name: benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
• SMILES: COc1cccc([C@@]2(C)[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N=CN2P(=O)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C37H33N2O4P/c1-37(30-20-15-21-31(26-30)42-2)35(36(40)43-34(28-16-7-3-8-17-28)29-18-9-4-10-19-29)38-27-39(37)44(41,32-22-11-5-12-23-32)33-24-13-6-14-25-33/h3-27,34-35H,1-2H3/t35-,37-/m0/s1
• InChIKey: MDCFTWKVPCZSFT-JSXFGMRASA-N
• XLogP: 6.88
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate?

The IUPAC name of benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate (CID 135064669) is benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate.

What is the SMILES notation for benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate?

The canonical SMILES for benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate is COc1cccc([C@@]2(C)[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N=CN2P(=O)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate?

The InChIKey is MDCFTWKVPCZSFT-JSXFGMRASA-N. The full InChI is InChI=1S/C37H33N2O4P/c1-37(30-20-15-21-31(26-30)42-2)35(36(40)43-34(28-16-7-3-8-17-28)29-18-9-4-10-19-29)38-27-39(37)44(41,32-22-11-5-12-23-32)33-24-13-6-14-25-33/h3-27,34-35H,1-2H3/t35-,37-/m0/s1.

What are the key properties of benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate?

benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate has a molecular weight of 600.66 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate is sourced from PubChem (CID 135064669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).