(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one

C15H13Cl2NO3 — CID 108937268

IUPAC(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
SMILESO=C1OC(C2CCOCC2)=N/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2NO3/c16-11-2-1-10(12(17)8-11)7-13-15(19)21-14(18-13)9-3-5-20-6-4-9/h1-2,7-9H,3-6H2/b13-7-
InChIKeyWBTBQCFJOKNCRJ-QPEQYQDCSA-N
MW326.18 g/mol
LogP3.72
Rot. Bonds2

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

(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one (PubChem CID 108937268) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
PubChem CID108937268
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
SMILESO=C1OC(C2CCOCC2)=N/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2NO3/c16-11-2-1-10(12(17)8-11)7-13-15(19)21-14(18-13)9-3-5-20-6-4-9/h1-2,7-9H,3-6H2/b13-7-
InChIKeyWBTBQCFJOKNCRJ-QPEQYQDCSA-N
XLogP3.72
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
CID 108936245
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 5185948
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
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 5411455
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
(4Z)-2-cyclohexyl-4-[(2,4-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937482
4-[(2,4-dichlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 746827
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one
CID 108937264
4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
CID 4093059
(4Z)-2-cyclobutyl-4-[(2,4-dichlorophenyl)methylidene]-1H-imidazol-5-one
CID 136895292

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one (CID 108937268) is (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one is O=C1OC(C2CCOCC2)=N/C1=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one?
The InChIKey is WBTBQCFJOKNCRJ-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c16-11-2-1-10(12(17)8-11)7-13-15(19)21-14(18-13)9-3-5-20-6-4-9/h1-2,7-9H,3-6H2/b13-7-.
What are the key properties of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one?
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one has a molecular weight of 326.18 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 108937268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).