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

C16H9BrFNO2 — CID 671130

IUPAC4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2F)C1=Cc1cccc(Br)c1
InChIInChI=1S/C16H9BrFNO2/c17-11-5-3-4-10(8-11)9-13-15(19-21-16(13)20)12-6-1-2-7-14(12)18/h1-9H
InChIKeyNNSQSOLUSMZDRU-UHFFFAOYSA-N
MW346.16 g/mol
LogP3.93
Rot. Bonds2

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

4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one (PubChem CID 671130) has the molecular formula C16H9BrFNO2 and a molecular weight of 346.16 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one
PubChem CID671130
Molecular FormulaC16H9BrFNO2
Molecular Weight346.16 g/mol
Exact Mass344.98
IUPAC Name4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2F)C1=Cc1cccc(Br)c1
InChIInChI=1S/C16H9BrFNO2/c17-11-5-3-4-10(8-11)9-13-15(19-21-16(13)20)12-6-1-2-7-14(12)18/h1-9H
InChIKeyNNSQSOLUSMZDRU-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': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one (CID 671130) is 4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2F)C1=Cc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one?
The InChIKey is NNSQSOLUSMZDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrFNO2/c17-11-5-3-4-10(8-11)9-13-15(19-21-16(13)20)12-6-1-2-7-14(12)18/h1-9H.
What are the key properties of 4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one?
4-[(3-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-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]-3-(2-fluorophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 671130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).