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

C₂₈H₃₃NO₅ — CID 58934250

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

2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid (PubChem CID 58934250) has the molecular formula C₂₈H₃₃NO₅ and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
• PubChem CID: 58934250
• Molecular Formula: C₂₈H₃₃NO₅
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.24
• IUPAC Name: 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
• SMILES: Cc1ccc(-c2nc(COC3CCCC(COC(C)(C)C(=O)O)C3)c(-c3ccccc3)o2)cc1
• InChI: InChI=1S/C28H33NO5/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/h4-6,9-10,12-15,20,23H,7-8,11,16-18H2,1-3H3,(H,30,31)
• InChIKey: BWBYEZZKNGHZIK-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid (CID 58934250) is 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid is Cc1ccc(-c2nc(COC3CCCC(COC(C)(C)C(=O)O)C3)c(-c3ccccc3)o2)cc1.

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

The InChIKey is BWBYEZZKNGHZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/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/h4-6,9-10,12-15,20,23H,7-8,11,16-18H2,1-3H3,(H,30,31).

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

2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid has a molecular weight of 463.57 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 58934250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58934250 — identifiers, structure, computed properties (public domain)

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