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

C17H11Cl2NO2 — CID 833335

IUPAC4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=C(Cl)c3ccc(Cl)cc3)C(=O)O2)cc1
InChIInChI=1S/C17H11Cl2NO2/c1-10-2-4-12(5-3-10)16-20-15(17(21)22-16)14(19)11-6-8-13(18)9-7-11/h2-9H,1H3
InChIKeyOEFIITBVJINFOB-UHFFFAOYSA-N
MW332.19 g/mol
LogP4.56
Rot. Bonds2

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

4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 833335) has the molecular formula C17H11Cl2NO2 and a molecular weight of 332.19 g/mol. Its IUPAC name is 4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID833335
Molecular FormulaC17H11Cl2NO2
Molecular Weight332.19 g/mol
Exact Mass331.02
IUPAC Name4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=C(Cl)c3ccc(Cl)cc3)C(=O)O2)cc1
InChIInChI=1S/C17H11Cl2NO2/c1-10-2-4-12(5-3-10)16-20-15(17(21)22-16)14(19)11-6-8-13(18)9-7-11/h2-9H,1H3
InChIKeyOEFIITBVJINFOB-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
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

4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 34924396
2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione
CID 4120941
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
(4E)-2-(4-chlorophenyl)-4-(1-methyl-2-pyridinylidene)-1,3-oxazol-5-one
CID 51112053
2-(3-chlorophenyl)-4-propan-2-ylidene-1,3-oxazol-5-one
CID 6488951
methyl 2-[(2-methoxy-2-oxoethyl)sulfanyl-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]sulfanylacetate
CID 51065100
(4Z)-2-(4-chlorophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 805721
4-[bis(dimethylamino)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 21179103
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266702
2-(4-chlorophenyl)-6-(4-methylphenyl)pyran-4-one
CID 10756387
4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one
CID 569588
[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+)
CID 87101615

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 833335) is 4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=NC(=C(Cl)c3ccc(Cl)cc3)C(=O)O2)cc1.
What is the InChIKey of 4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is OEFIITBVJINFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO2/c1-10-2-4-12(5-3-10)16-20-15(17(21)22-16)14(19)11-6-8-13(18)9-7-11/h2-9H,1H3.
What are the key properties of 4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 332.19 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 833335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).