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

C16H8Cl3NO2 — CID 2826490

IUPAC2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Cl)c2)=NC1=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H8Cl3NO2/c17-11-3-1-2-10(8-11)15-20-14(16(21)22-15)7-9-4-5-12(18)13(19)6-9/h1-8H
InChIKeyHVQXQDWEAUXOGA-UHFFFAOYSA-N
MW352.60 g/mol
LogP4.99
Rot. Bonds2

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

2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2826490) has the molecular formula C16H8Cl3NO2 and a molecular weight of 352.60 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2826490
Molecular FormulaC16H8Cl3NO2
Molecular Weight352.60 g/mol
Exact Mass350.96
IUPAC Name2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Cl)c2)=NC1=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H8Cl3NO2/c17-11-3-1-2-10(8-11)15-20-14(16(21)22-15)7-9-4-5-12(18)13(19)6-9/h1-8H
InChIKeyHVQXQDWEAUXOGA-UHFFFAOYSA-N
XLogP4.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.60
LogP ≤ 54.99
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
4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 26496649
2-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826478
(4E)-2-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937218
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 9312930
(4E)-4-[(5-bromothiophen-3-yl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 47024923
(4Z)-2-(3-chlorophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312954
2-(3-chlorophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109497
2-(3-chlorophenyl)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 3365567

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (CID 2826490) is 2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc(Cl)c2)=NC1=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is HVQXQDWEAUXOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl3NO2/c17-11-3-1-2-10(8-11)15-20-14(16(21)22-15)7-9-4-5-12(18)13(19)6-9/h1-8H.
What are the key properties of 2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 352.60 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2826490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).