4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid

C45H47IN2O6 — CID 69344064

About 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid

4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid (PubChem CID 69344064) has the molecular formula C45H47IN2O6 and a molecular weight of 838.78 g/mol. Its IUPAC name is 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
• PubChem CID: 69344064
• Molecular Formula: C45H47IN2O6
• Molecular Weight: 838.78 g/mol
• Exact Mass: 838.25
• IUPAC Name: 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
• SMILES: Cc1ccc(-c2nc(CI)c(-c3ccccc3)o2)cc1.Cc1ccc(-c2nc(CO[C@H]3CCC[C@@H](COC(C)(C)C(=O)O)C3)c(-c3ccccc3)o2)cc1
• InChI: InChI=1S/C28H33NO5.C17H14INO/c1-19-12-14-22(15-13-19)26-29-24(25(34-26)21-9-5-4-6-10-21)18-32-23-11-7-8-20(16-23)17-33-28(2,3)27(30)31;1-12-7-9-14(10-8-12)17-19-15(11-18)16(20-17)13-5-3-2-4-6-13/h4-6,9-10,12-15,20,23H,7-8,11,16-18H2,1-3H3,(H,30,31);2-10H,11H2,1H3/t20-,23+;/m1./s1
• InChIKey: BDSKIFSHSGBSRW-ZOLWKPHLSA-N
• XLogP: 11.52
• TPSA: 107.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.78
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?

The IUPAC name of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid (CID 69344064) is 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid.

What is the SMILES notation for 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?

The canonical SMILES for 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid is Cc1ccc(-c2nc(CI)c(-c3ccccc3)o2)cc1.Cc1ccc(-c2nc(CO[C@H]3CCC[C@@H](COC(C)(C)C(=O)O)C3)c(-c3ccccc3)o2)cc1.

What is the InChIKey of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?

The InChIKey is BDSKIFSHSGBSRW-ZOLWKPHLSA-N. The full InChI is InChI=1S/C28H33NO5.C17H14INO/c1-19-12-14-22(15-13-19)26-29-24(25(34-26)21-9-5-4-6-10-21)18-32-23-11-7-8-20(16-23)17-33-28(2,3)27(30)31;1-12-7-9-14(10-8-12)17-19-15(11-18)16(20-17)13-5-3-2-4-6-13/h4-6,9-10,12-15,20,23H,7-8,11,16-18H2,1-3H3,(H,30,31);2-10H,11H2,1H3/t20-,23+;/m1./s1.

What are the key properties of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?

4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid has a molecular weight of 838.78 g/mol, XLogP of 11.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 69344064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).