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

C22H13Cl2NO2 — CID 3427460

IUPAC4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(-c3ccccc3)cc2)=NC1=Cc1cccc(Cl)c1Cl
InChIInChI=1S/C22H13Cl2NO2/c23-18-8-4-7-17(20(18)24)13-19-22(26)27-21(25-19)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13H
InChIKeyDUOBHWOVIPSODJ-UHFFFAOYSA-N
MW394.26 g/mol
LogP6.00
Rot. Bonds3

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

4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 3427460) has the molecular formula C22H13Cl2NO2 and a molecular weight of 394.26 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
PubChem CID3427460
Molecular FormulaC22H13Cl2NO2
Molecular Weight394.26 g/mol
Exact Mass393.03
IUPAC Name4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(-c3ccccc3)cc2)=NC1=Cc1cccc(Cl)c1Cl
InChIInChI=1S/C22H13Cl2NO2/c23-18-8-4-7-17(20(18)24)13-19-22(26)27-21(25-19)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13H
InChIKeyDUOBHWOVIPSODJ-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-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333
4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 4528052
2-(4-butoxyphenyl)-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3325334
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 6991627
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 46368712
(4E)-4-[(2-chloro-3-pyridinyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 87048179
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
N-[4-[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666167
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787
4-[(2-iodophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1270631
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5399512

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 3427460) is 4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(-c3ccccc3)cc2)=NC1=Cc1cccc(Cl)c1Cl.
What is the InChIKey of 4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?
The InChIKey is DUOBHWOVIPSODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2NO2/c23-18-8-4-7-17(20(18)24)13-19-22(26)27-21(25-19)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13H.
What are the key properties of 4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?
4-[(2,3-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-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3427460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).