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

C17H12BrNO2 — CID 4573635

IUPAC3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
SMILESCc1ccc(C=C2C(=O)ON=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H12BrNO2/c1-11-2-4-12(5-3-11)10-15-16(19-21-17(15)20)13-6-8-14(18)9-7-13/h2-10H,1H3
InChIKeyNGPSDDZZBBKNJO-UHFFFAOYSA-N
MW342.19 g/mol
LogP4.10
Rot. Bonds2

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

3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 4573635) has the molecular formula C17H12BrNO2 and a molecular weight of 342.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID4573635
Molecular FormulaC17H12BrNO2
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Name3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
SMILESCc1ccc(C=C2C(=O)ON=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H12BrNO2/c1-11-2-4-12(5-3-11)10-15-16(19-21-17(15)20)13-6-8-14(18)9-7-13/h2-10H,1H3
InChIKeyNGPSDDZZBBKNJO-UHFFFAOYSA-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': '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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Related Compounds

(4Z)-3-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,2-oxazol-5-one
CID 46704199
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
CID 171131858
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 718659
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 3625719
(4Z)-4-[(4-bromophenyl)methylidene]-3-(2-fluorophenyl)-1,2-oxazol-5-one
CID 5390672
[4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3288875
(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 1107376
(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
CID 678394
[4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 139254271
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1007648
4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one
CID 576693

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of 3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one (CID 4573635) is 3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one is Cc1ccc(C=C2C(=O)ON=C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is NGPSDDZZBBKNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO2/c1-11-2-4-12(5-3-11)10-15-16(19-21-17(15)20)13-6-8-14(18)9-7-13/h2-10H,1H3.
What are the key properties of 3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one?
3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-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 3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 4573635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).