4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

C16H9BrFNO2 — CID 2844347

IUPAC4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(F)c2)=NC1=Cc1cccc(Br)c1
InChIInChI=1S/C16H9BrFNO2/c17-12-5-1-3-10(7-12)8-14-16(20)21-15(19-14)11-4-2-6-13(18)9-11/h1-9H
InChIKeyAUTNUTREZZSJKB-UHFFFAOYSA-N
MW346.16 g/mol
LogP3.93
Rot. Bonds2

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

4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 2844347) has the molecular formula C16H9BrFNO2 and a molecular weight of 346.16 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
PubChem CID2844347
Molecular FormulaC16H9BrFNO2
Molecular Weight346.16 g/mol
Exact Mass344.98
IUPAC Name4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(F)c2)=NC1=Cc1cccc(Br)c1
InChIInChI=1S/C16H9BrFNO2/c17-12-5-1-3-10(7-12)8-14-16(20)21-15(19-14)11-4-2-6-13(18)9-11/h1-9H
InChIKeyAUTNUTREZZSJKB-UHFFFAOYSA-N
XLogP3.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 53.93
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-[(4-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 740147
(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 17487527
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665929
2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5041455
4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875487
(4Z)-2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 5399623
4-[(3-fluorophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 794034
2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5068286
4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3106048
2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 590818
4-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875250

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (CID 2844347) is 4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is O=C1OC(c2cccc(F)c2)=NC1=Cc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is AUTNUTREZZSJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrFNO2/c17-12-5-1-3-10(7-12)8-14-16(20)21-15(19-14)11-4-2-6-13(18)9-11/h1-9H.
What are the key properties of 4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 346.16 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2844347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).