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

C18H9Cl4NO2 — CID 5185948

IUPAC2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(C=Cc2ccc(Cl)cc2Cl)=NC1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H9Cl4NO2/c19-12-4-1-10(14(21)8-12)3-6-17-23-16(18(24)25-17)7-11-2-5-13(20)9-15(11)22/h1-9H
InChIKeyJOKDJVILSPSYLV-UHFFFAOYSA-N
MW413.09 g/mol
LogP6.31
Rot. Bonds3

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

2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5185948) has the molecular formula C18H9Cl4NO2 and a molecular weight of 413.09 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID5185948
Molecular FormulaC18H9Cl4NO2
Molecular Weight413.09 g/mol
Exact Mass410.94
IUPAC Name2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(C=Cc2ccc(Cl)cc2Cl)=NC1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H9Cl4NO2/c19-12-4-1-10(14(21)8-12)3-6-17-23-16(18(24)25-17)7-11-2-5-13(20)9-15(11)22/h1-9H
InChIKeyJOKDJVILSPSYLV-UHFFFAOYSA-N
XLogP6.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.09
LogP ≤ 56.31
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

2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 4674558
(4Z)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 6530991
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 5195703
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 5411455
4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 4528052
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 5408622
(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180588
4-[(4-chlorophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
CID 4216673
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6260137
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6534113
4-[(2,4-dichlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 746827
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
CID 108937268

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (CID 5185948) is 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(C=Cc2ccc(Cl)cc2Cl)=NC1=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is JOKDJVILSPSYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl4NO2/c19-12-4-1-10(14(21)8-12)3-6-17-23-16(18(24)25-17)7-11-2-5-13(20)9-15(11)22/h1-9H.
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 413.09 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5185948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).