(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one

C17H11BrFNO2 — CID 6067183

IUPAC(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C\c3cc(Br)ccc3F)C(=O)O2)c1
InChIInChI=1S/C17H11BrFNO2/c1-10-3-2-4-11(7-10)16-20-15(17(21)22-16)9-12-8-13(18)5-6-14(12)19/h2-9H,1H3/b15-9-
InChIKeyYDFADBNSISOREP-DHDCSXOGSA-N
MW360.18 g/mol
LogP4.24
Rot. Bonds2

About (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 6067183) has the molecular formula C17H11BrFNO2 and a molecular weight of 360.18 g/mol. Its IUPAC name is (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
PubChem CID6067183
Molecular FormulaC17H11BrFNO2
Molecular Weight360.18 g/mol
Exact Mass359.00
IUPAC Name(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C\c3cc(Br)ccc3F)C(=O)O2)c1
InChIInChI=1S/C17H11BrFNO2/c1-10-3-2-4-11(7-10)16-20-15(17(21)22-16)9-12-8-13(18)5-6-14(12)19/h2-9H,1H3/b15-9-
InChIKeyYDFADBNSISOREP-DHDCSXOGSA-N
XLogP4.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 54.24
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

[4-bromo-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
CID 2935428
4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3616862
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
4-[(2,5-dimethylphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875285
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126202190
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 126201777
4-[(4-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 740147
(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 20834647

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (CID 6067183) is (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is Cc1cccc(C2=N/C(=C\c3cc(Br)ccc3F)C(=O)O2)c1.
What is the InChIKey of (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is YDFADBNSISOREP-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H11BrFNO2/c1-10-3-2-4-11(7-10)16-20-15(17(21)22-16)9-12-8-13(18)5-6-14(12)19/h2-9H,1H3/b15-9-.
What are the key properties of (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 360.18 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6067183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).