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

C22H13Cl2NO2 — CID 4528052

IUPAC4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(-c3ccccc3)cc2)=NC1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H13Cl2NO2/c23-18-11-10-17(19(24)13-18)12-20-22(26)27-21(25-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H
InChIKeyZIXVXOZWBRVQSK-UHFFFAOYSA-N
MW394.26 g/mol
LogP6.00
Rot. Bonds3

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

4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 4528052) has the molecular formula C22H13Cl2NO2 and a molecular weight of 394.26 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
PubChem CID4528052
Molecular FormulaC22H13Cl2NO2
Molecular Weight394.26 g/mol
Exact Mass393.03
IUPAC Name4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(-c3ccccc3)cc2)=NC1=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H13Cl2NO2/c23-18-11-10-17(19(24)13-18)12-20-22(26)27-21(25-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H
InChIKeyZIXVXOZWBRVQSK-UHFFFAOYSA-N
XLogP6.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.26
LogP ≤ 56.00
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-[(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-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 3427460
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
4-[(2,4-dichlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 746827
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 5411455
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5399512
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 5185948
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one
CID 108937264
4-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4198765
(4E)-4-[(2-chloro-3-pyridinyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 87048179

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 4528052) is 4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(-c3ccccc3)cc2)=NC1=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?
The InChIKey is ZIXVXOZWBRVQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2NO2/c23-18-11-10-17(19(24)13-18)12-20-22(26)27-21(25-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H.
What are the key properties of 4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?
4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one has a molecular weight of 394.26 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4528052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).