[6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

C24H20F3NO3 — CID 57044601

IUPAC[6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCC(C=Cc1nc(-c3cccc(C(F)(F)F)c3)co1)C2
InChIInChI=1S/C24H20F3NO3/c1-15(29)31-22-7-3-4-17-12-16(8-10-20(17)22)9-11-23-28-21(14-30-23)18-5-2-6-19(13-18)24(25,26)27/h2-7,9,11,13-14,16H,8,10,12H2,1H3
InChIKeyJATUBZCIHPRHQL-UHFFFAOYSA-N
MW427.42 g/mol
LogP6.10
Rot. Bonds4

About [6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

[6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (PubChem CID 57044601) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is [6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
PubChem CID57044601
Molecular FormulaC24H20F3NO3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name[6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCC(C=Cc1nc(-c3cccc(C(F)(F)F)c3)co1)C2
InChIInChI=1S/C24H20F3NO3/c1-15(29)31-22-7-3-4-17-12-16(8-10-20(17)22)9-11-23-28-21(14-30-23)18-5-2-6-19(13-18)24(25,26)27/h2-7,9,11,13-14,16H,8,10,12H2,1H3
InChIKeyJATUBZCIHPRHQL-UHFFFAOYSA-N
XLogP6.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (CID 57044601) is [6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is CC(=O)Oc1cccc2c1CCC(C=Cc1nc(-c3cccc(C(F)(F)F)c3)co1)C2.
What is the InChIKey of [6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is JATUBZCIHPRHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3/c1-15(29)31-22-7-3-4-17-12-16(8-10-20(17)22)9-11-23-28-21(14-30-23)18-5-2-6-19(13-18)24(25,26)27/h2-7,9,11,13-14,16H,8,10,12H2,1H3.
What are the key properties of [6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
[6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 427.42 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 57044601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).