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

C17H12ClNO2 — CID 20831486

IUPAC(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3cccc(Cl)c3)C(=O)O2)cc1
InChIInChI=1S/C17H12ClNO2/c1-11-5-7-13(8-6-11)16-19-15(17(20)21-16)10-12-3-2-4-14(18)9-12/h2-10H,1H3/b15-10+
InChIKeyAJEXDCAWOFPKMU-XNTDXEJSSA-N
MW297.74 g/mol
LogP3.99
Rot. Bonds2

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

(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 20831486) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID20831486
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3cccc(Cl)c3)C(=O)O2)cc1
InChIInChI=1S/C17H12ClNO2/c1-11-5-7-13(8-6-11)16-19-15(17(20)21-16)10-12-3-2-4-14(18)9-12/h2-10H,1H3/b15-10+
InChIKeyAJEXDCAWOFPKMU-XNTDXEJSSA-N
XLogP3.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.99
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-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266702
(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664558
(4Z)-4-[(3-methylphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668263
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 5399614
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6242887
2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2826490
(4Z)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312688
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 19669989
(4Z)-2-(4-methylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203807

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 20831486) is (4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C/c3cccc(Cl)c3)C(=O)O2)cc1.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is AJEXDCAWOFPKMU-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12ClNO2/c1-11-5-7-13(8-6-11)16-19-15(17(20)21-16)10-12-3-2-4-14(18)9-12/h2-10H,1H3/b15-10+.
What are the key properties of (4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 297.74 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 20831486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).