2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid

C28H29F4NO6 — CID 11757312

About 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid

2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid (PubChem CID 11757312) has the molecular formula C28H29F4NO6 and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
• PubChem CID: 11757312
• Molecular Formula: C28H29F4NO6
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.19
• IUPAC Name: 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
• SMILES: Cc1cccc(COC2CCCC(OCc3nc(-c4cccc(OC(F)(F)C(F)F)c4)oc3C)C2)c1C(=O)O
• InChI: InChI=1S/C28H29F4NO6/c1-16-6-3-8-19(24(16)26(34)35)14-36-20-9-5-10-21(13-20)37-15-23-17(2)38-25(33-23)18-7-4-11-22(12-18)39-28(31,32)27(29)30/h3-4,6-8,11-12,20-21,27H,5,9-10,13-15H2,1-2H3,(H,34,35)
• InChIKey: PFRDIEYZVWFNLD-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?

The IUPAC name of 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid (CID 11757312) is 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid.

What is the SMILES notation for 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?

The canonical SMILES for 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid is Cc1cccc(COC2CCCC(OCc3nc(-c4cccc(OC(F)(F)C(F)F)c4)oc3C)C2)c1C(=O)O.

What is the InChIKey of 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?

The InChIKey is PFRDIEYZVWFNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4NO6/c1-16-6-3-8-19(24(16)26(34)35)14-36-20-9-5-10-21(13-20)37-15-23-17(2)38-25(33-23)18-7-4-11-22(12-18)39-28(31,32)27(29)30/h3-4,6-8,11-12,20-21,27H,5,9-10,13-15H2,1-2H3,(H,34,35).

What are the key properties of 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?

2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid has a molecular weight of 551.53 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[[3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid is sourced from PubChem (CID 11757312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).