2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid

C₃₁H₃₆F₃NO₇ — CID 142936305

About 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid

2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 142936305) has the molecular formula C₃₁H₃₆F₃NO₇ and a molecular weight of 591.62 g/mol. Its IUPAC name is 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid
• PubChem CID: 142936305
• Molecular Formula: C₃₁H₃₆F₃NO₇
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.24
• IUPAC Name: 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid
• SMILES: COCCOc1cc(-c2nc(COCC3CCC[C@@H](OCc4cccc(C)c4C(=O)O)C3)c(C)o2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H36F3NO7/c1-19-6-4-8-22(28(19)30(36)37)17-41-25-9-5-7-21(12-25)16-39-18-27-20(2)42-29(35-27)23-13-24(31(32,33)34)15-26(14-23)40-11-10-38-3/h4,6,8,13-15,21,25H,5,7,9-12,16-18H2,1-3H3,(H,36,37)/t21?,25-/m1/s1
• InChIKey: GSEDFKNUSANGMY-UIDYPRJRSA-N
• XLogP: 6.99
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid?

The IUPAC name of 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 142936305) is 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

What is the SMILES notation for 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid?

The canonical SMILES for 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid is COCCOc1cc(-c2nc(COCC3CCC[C@@H](OCc4cccc(C)c4C(=O)O)C3)c(C)o2)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid?

The InChIKey is GSEDFKNUSANGMY-UIDYPRJRSA-N. The full InChI is InChI=1S/C31H36F3NO7/c1-19-6-4-8-22(28(19)30(36)37)17-41-25-9-5-7-21(12-25)16-39-18-27-20(2)42-29(35-27)23-13-24(31(32,33)34)15-26(14-23)40-11-10-38-3/h4,6,8,13-15,21,25H,5,7,9-12,16-18H2,1-3H3,(H,36,37)/t21?,25-/m1/s1.

What are the key properties of 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid?

2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 591.62 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 142936305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142936305 — identifiers, structure, computed properties (public domain)

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