(4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one

C17H12BrNO2 — CID 6116552

IUPAC(4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3ccccc3)C(=O)O2)ccc1Br
InChIInChI=1S/C17H12BrNO2/c1-11-9-13(7-8-14(11)18)16-19-15(17(20)21-16)10-12-5-3-2-4-6-12/h2-10H,1H3/b15-10-
InChIKeyNIVJDKQCVCGUCG-GDNBJRDFSA-N
MW342.19 g/mol
LogP4.10
Rot. Bonds2

About (4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 6116552) has the molecular formula C17H12BrNO2 and a molecular weight of 342.19 g/mol. Its IUPAC name is (4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one
PubChem CID6116552
Molecular FormulaC17H12BrNO2
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Name(4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3ccccc3)C(=O)O2)ccc1Br
InChIInChI=1S/C17H12BrNO2/c1-11-9-13(7-8-14(11)18)16-19-15(17(20)21-16)10-12-5-3-2-4-6-12/h2-10H,1H3/b15-10-
InChIKeyNIVJDKQCVCGUCG-GDNBJRDFSA-N
XLogP4.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.10
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
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
(4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 6156533
(4E)-2-(3,4-dimethylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935903
(4Z)-2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 5399623
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 94849006
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 19670964
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
2-(4-bromophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4114586
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one (CID 6116552) is (4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3ccccc3)C(=O)O2)ccc1Br.
What is the InChIKey of (4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is NIVJDKQCVCGUCG-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H12BrNO2/c1-11-9-13(7-8-14(11)18)16-19-15(17(20)21-16)10-12-5-3-2-4-6-12/h2-10H,1H3/b15-10-.
What are the key properties of (4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 342.19 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-2-(4-bromo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6116552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).