[5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate

C24H20F3NO3 — CID 57132963

IUPAC[5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCCC2=CCc1nc(-c2cccc(C(F)(F)F)c2)co1
InChIInChI=1S/C24H20F3NO3/c1-15(29)31-22-10-4-8-19-16(5-3-9-20(19)22)11-12-23-28-21(14-30-23)17-6-2-7-18(13-17)24(25,26)27/h2,4,6-8,10-11,13-14H,3,5,9,12H2,1H3
InChIKeyOJNGSIIOWLKSPW-UHFFFAOYSA-N
MW427.42 g/mol
LogP6.25
Rot. Bonds4

About [5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate

[5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate (PubChem CID 57132963) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is [5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate
PubChem CID57132963
Molecular FormulaC24H20F3NO3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name[5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCCC2=CCc1nc(-c2cccc(C(F)(F)F)c2)co1
InChIInChI=1S/C24H20F3NO3/c1-15(29)31-22-10-4-8-19-16(5-3-9-20(19)22)11-12-23-28-21(14-30-23)17-6-2-7-18(13-17)24(25,26)27/h2,4,6-8,10-11,13-14H,3,5,9,12H2,1H3
InChIKeyOJNGSIIOWLKSPW-UHFFFAOYSA-N
XLogP6.25
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 ≤ 56.25
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 [5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate?
The IUPAC name of [5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate (CID 57132963) is [5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate.
What is the SMILES notation for [5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate?
The canonical SMILES for [5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate is CC(=O)Oc1cccc2c1CCCC2=CCc1nc(-c2cccc(C(F)(F)F)c2)co1.
What is the InChIKey of [5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate?
The InChIKey is OJNGSIIOWLKSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3/c1-15(29)31-22-10-4-8-19-16(5-3-9-20(19)22)11-12-23-28-21(14-30-23)17-6-2-7-18(13-17)24(25,26)27/h2,4,6-8,10-11,13-14H,3,5,9,12H2,1H3.
What are the key properties of [5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate?
[5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate has a molecular weight of 427.42 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate is sourced from PubChem (CID 57132963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).