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

C27H28F3NO6 — CID 22493667

IUPAC2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
SMILESCc1cccc(COC2CCCC(OCc3nc(-c4cccc(OC(F)(F)F)c4)oc3C)C2)c1C(=O)O
InChIInChI=1S/C27H28F3NO6/c1-16-6-3-8-19(24(16)26(32)33)14-34-20-9-5-10-21(13-20)35-15-23-17(2)36-25(31-23)18-7-4-11-22(12-18)37-27(28,29)30/h3-4,6-8,11-12,20-21H,5,9-10,13-15H2,1-2H3,(H,32,33)
InChIKeyFERAGBHZJLYXAP-UHFFFAOYSA-N
MW519.52 g/mol
LogP6.60
Rot. Bonds9

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

2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid (PubChem CID 22493667) has the molecular formula C27H28F3NO6 and a molecular weight of 519.52 g/mol. Its IUPAC name is 2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
PubChem CID22493667
Molecular FormulaC27H28F3NO6
Molecular Weight519.52 g/mol
Exact Mass519.19
IUPAC Name2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
SMILESCc1cccc(COC2CCCC(OCc3nc(-c4cccc(OC(F)(F)F)c4)oc3C)C2)c1C(=O)O
InChIInChI=1S/C27H28F3NO6/c1-16-6-3-8-19(24(16)26(32)33)14-34-20-9-5-10-21(13-20)35-15-23-17(2)36-25(31-23)18-7-4-11-22(12-18)37-27(28,29)30/h3-4,6-8,11-12,20-21H,5,9-10,13-15H2,1-2H3,(H,32,33)
InChIKeyFERAGBHZJLYXAP-UHFFFAOYSA-N
XLogP6.60
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
The IUPAC name of 2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid (CID 22493667) is 2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid is Cc1cccc(COC2CCCC(OCc3nc(-c4cccc(OC(F)(F)F)c4)oc3C)C2)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
The InChIKey is FERAGBHZJLYXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO6/c1-16-6-3-8-19(24(16)26(32)33)14-34-20-9-5-10-21(13-20)35-15-23-17(2)36-25(31-23)18-7-4-11-22(12-18)37-27(28,29)30/h3-4,6-8,11-12,20-21H,5,9-10,13-15H2,1-2H3,(H,32,33).
What are the key properties of 2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
2-methyl-6-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid has a molecular weight of 519.52 g/mol, XLogP of 6.60, 9 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-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid is sourced from PubChem (CID 22493667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).