4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

C18H15NO2 — CID 3344955

IUPAC4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCc1ccc(C)c(C=C2C(=O)ON=C2c2ccccc2)c1
InChIInChI=1S/C18H15NO2/c1-12-8-9-13(2)15(10-12)11-16-17(19-21-18(16)20)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyYSJBJVQJGDLENV-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.65
Rot. Bonds2

About 4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 3344955) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID3344955
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCc1ccc(C)c(C=C2C(=O)ON=C2c2ccccc2)c1
InChIInChI=1S/C18H15NO2/c1-12-8-9-13(2)15(10-12)11-16-17(19-21-18(16)20)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyYSJBJVQJGDLENV-UHFFFAOYSA-N
XLogP3.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.65
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-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,2-oxazol-5-one
CID 13199479
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
4-[(2-methoxyphenyl)methylidene]-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 3567474
(4Z)-3-(4-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,2-oxazol-5-one
CID 2715895
3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 4573635
(4E)-3-phenyl-4-propylidene-1,2-oxazol-5-one
CID 88977221
4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2726243
(4Z)-3-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,2-oxazol-5-one
CID 46704199
4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one
CID 576693
3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one
CID 71391563
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 685684

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (CID 3344955) is 4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is Cc1ccc(C)c(C=C2C(=O)ON=C2c2ccccc2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is YSJBJVQJGDLENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12-8-9-13(2)15(10-12)11-16-17(19-21-18(16)20)14-6-4-3-5-7-14/h3-11H,1-2H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 277.32 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 3344955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).