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

C23H28F3NO6 — CID 58934130

IUPAC2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
SMILESCc1oc(-c2cccc(OC(F)(F)F)c2)nc1COC1CCCC(COC(C)(C)C(=O)O)C1
InChIInChI=1S/C23H28F3NO6/c1-14-19(27-20(32-14)16-7-5-9-18(11-16)33-23(24,25)26)13-30-17-8-4-6-15(10-17)12-31-22(2,3)21(28)29/h5,7,9,11,15,17H,4,6,8,10,12-13H2,1-3H3,(H,28,29)
InChIKeyXRWACVPMNHSPMW-UHFFFAOYSA-N
MW471.47 g/mol
LogP5.50
Rot. Bonds9

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

2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid (PubChem CID 58934130) has the molecular formula C23H28F3NO6 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
PubChem CID58934130
Molecular FormulaC23H28F3NO6
Molecular Weight471.47 g/mol
Exact Mass471.19
IUPAC Name2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
SMILESCc1oc(-c2cccc(OC(F)(F)F)c2)nc1COC1CCCC(COC(C)(C)C(=O)O)C1
InChIInChI=1S/C23H28F3NO6/c1-14-19(27-20(32-14)16-7-5-9-18(11-16)33-23(24,25)26)13-30-17-8-4-6-15(10-17)12-31-22(2,3)21(28)29/h5,7,9,11,15,17H,4,6,8,10,12-13H2,1-3H3,(H,28,29)
InChIKeyXRWACVPMNHSPMW-UHFFFAOYSA-N
XLogP5.50
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid (CID 58934130) is 2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid is Cc1oc(-c2cccc(OC(F)(F)F)c2)nc1COC1CCCC(COC(C)(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?
The InChIKey is XRWACVPMNHSPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO6/c1-14-19(27-20(32-14)16-7-5-9-18(11-16)33-23(24,25)26)13-30-17-8-4-6-15(10-17)12-31-22(2,3)21(28)29/h5,7,9,11,15,17H,4,6,8,10,12-13H2,1-3H3,(H,28,29).
What are the key properties of 2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?
2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid has a molecular weight of 471.47 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 58934130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).