(4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one

C21H12F3NO2 — CID 19674817

IUPAC(4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F3NO2/c22-21(23,24)17-9-5-13(6-10-17)11-18-20(26)27-19(25-18)16-8-7-14-3-1-2-4-15(14)12-16/h1-12H/b18-11-
InChIKeyLMZSGLDTCWSUBI-WQRHYEAKSA-N
MW367.33 g/mol
LogP5.20
Rot. Bonds2

About (4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19674817) has the molecular formula C21H12F3NO2 and a molecular weight of 367.33 g/mol. Its IUPAC name is (4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID19674817
Molecular FormulaC21H12F3NO2
Molecular Weight367.33 g/mol
Exact Mass367.08
IUPAC Name(4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F3NO2/c22-21(23,24)17-9-5-13(6-10-17)11-18-20(26)27-19(25-18)16-8-7-14-3-1-2-4-15(14)12-16/h1-12H/b18-11-
InChIKeyLMZSGLDTCWSUBI-WQRHYEAKSA-N
XLogP5.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-benzylidene-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313248
(4Z)-2-naphthalen-2-yl-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674818
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313256
(4Z)-4-[(4-fluorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 164940410
(4Z)-2-(4-tert-butylphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 5286052
(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 18524134
(4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 5293750
4-[(3-fluorophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 794034
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 6058673
(4Z)-2-naphthalen-2-yl-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199460
(4Z)-2-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674819
(4Z)-2-naphthalen-2-yl-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674861

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (CID 19674817) is (4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is LMZSGLDTCWSUBI-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H12F3NO2/c22-21(23,24)17-9-5-13(6-10-17)11-18-20(26)27-19(25-18)16-8-7-14-3-1-2-4-15(14)12-16/h1-12H/b18-11-.
What are the key properties of (4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 367.33 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19674817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).