(4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one

C17H9BrF3NO2 — CID 6183828

IUPAC(4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=N/C1=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C17H9BrF3NO2/c18-13-8-4-2-6-11(13)15-22-14(16(23)24-15)9-10-5-1-3-7-12(10)17(19,20)21/h1-9H/b14-9+
InChIKeyAEGAAAQODQKKMK-NTEUORMPSA-N
MW396.16 g/mol
LogP4.81
Rot. Bonds2

About (4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 6183828) has the molecular formula C17H9BrF3NO2 and a molecular weight of 396.16 g/mol. Its IUPAC name is (4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID6183828
Molecular FormulaC17H9BrF3NO2
Molecular Weight396.16 g/mol
Exact Mass394.98
IUPAC Name(4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=N/C1=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C17H9BrF3NO2/c18-13-8-4-2-6-11(13)15-22-14(16(23)24-15)9-10-5-1-3-7-12(10)17(19,20)21/h1-9H/b14-9+
InChIKeyAEGAAAQODQKKMK-NTEUORMPSA-N
XLogP4.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.16
LogP ≤ 54.81
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

2-(2-bromophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4590383
2-(2-bromophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 603898
(4E)-2-(2-bromophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1004822
2-(2-bromophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 2875277
(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669487
(4Z)-2-(2-bromophenyl)-4-[[2-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669382
(4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 6079376
(4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669182
(4E)-2-[(E)-2-phenylethenyl]-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 6952353
(4Z)-2-(2-bromophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 5441061
2-(2-phenylethenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 5017538
2-(2-bromophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 1103695

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (CID 6183828) is (4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2Br)=N/C1=C/c1ccccc1C(F)(F)F.
What is the InChIKey of (4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is AEGAAAQODQKKMK-NTEUORMPSA-N. The full InChI is InChI=1S/C17H9BrF3NO2/c18-13-8-4-2-6-11(13)15-22-14(16(23)24-15)9-10-5-1-3-7-12(10)17(19,20)21/h1-9H/b14-9+.
What are the key properties of (4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 396.16 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-bromophenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6183828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).