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

C17H11Cl2NO2 — CID 2266702

IUPAC(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccc(Cl)c(Cl)c3)C(=O)O2)cc1
InChIInChI=1S/C17H11Cl2NO2/c1-10-2-5-12(6-3-10)16-20-15(17(21)22-16)9-11-4-7-13(18)14(19)8-11/h2-9H,1H3/b15-9+
InChIKeyGIALTJFRWWDURV-OQLLNIDSSA-N
MW332.19 g/mol
LogP4.65
Rot. Bonds2

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

(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 2266702) has the molecular formula C17H11Cl2NO2 and a molecular weight of 332.19 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID2266702
Molecular FormulaC17H11Cl2NO2
Molecular Weight332.19 g/mol
Exact Mass331.02
IUPAC Name(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccc(Cl)c(Cl)c3)C(=O)O2)cc1
InChIInChI=1S/C17H11Cl2NO2/c1-10-2-5-12(6-3-10)16-20-15(17(21)22-16)9-11-4-7-13(18)14(19)8-11/h2-9H,1H3/b15-9+
InChIKeyGIALTJFRWWDURV-OQLLNIDSSA-N
XLogP4.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.65
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

(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2826490
(4E)-4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266772
4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 2826184
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4E)-4-[(4-ethylphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 108936192
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672698
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672696
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672590
(4Z)-4-[(3-methylphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668263
(4E)-4-[[4-(3,4-dichlorophenoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 50990705
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 2266702) is (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C/c3ccc(Cl)c(Cl)c3)C(=O)O2)cc1.
What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is GIALTJFRWWDURV-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H11Cl2NO2/c1-10-2-5-12(6-3-10)16-20-15(17(21)22-16)9-11-4-7-13(18)14(19)8-11/h2-9H,1H3/b15-9+.
What are the key properties of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 332.19 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2266702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).