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

C16H8Cl2FNO2 — CID 2203832

IUPAC(4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1cccc(F)c1
InChIInChI=1S/C16H8Cl2FNO2/c17-10-4-5-12(13(18)8-10)15-20-14(16(21)22-15)7-9-2-1-3-11(19)6-9/h1-8H/b14-7+
InChIKeyFJVCLMSUOJKATD-VGOFMYFVSA-N
MW336.15 g/mol
LogP4.48
Rot. Bonds2

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

(4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2203832) has the molecular formula C16H8Cl2FNO2 and a molecular weight of 336.15 g/mol. Its IUPAC name is (4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2203832
Molecular FormulaC16H8Cl2FNO2
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name(4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1cccc(F)c1
InChIInChI=1S/C16H8Cl2FNO2/c17-10-4-5-12(13(18)8-10)15-20-14(16(21)22-15)7-9-2-1-3-11(19)6-9/h1-8H/b14-7+
InChIKeyFJVCLMSUOJKATD-VGOFMYFVSA-N
XLogP4.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 54.48
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-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 4038727
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 19669989
(4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670133
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 831181
2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109549
(4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6997797
4-[(3-chlorophenyl)methylidene]-2-(2,3-dichlorophenyl)-1,3-oxazol-5-one
CID 3938845
(4Z)-2-(2,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 6524681
(4Z)-2-(2,4-dichlorophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312801
N-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 2376203
(4Z)-2-(2,4-dichlorophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669980
[2-acetyloxy-4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2376209

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one (CID 2203832) is (4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1cccc(F)c1.
What is the InChIKey of (4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is FJVCLMSUOJKATD-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H8Cl2FNO2/c17-10-4-5-12(13(18)8-10)15-20-14(16(21)22-15)7-9-2-1-3-11(19)6-9/h1-8H/b14-7+.
What are the key properties of (4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 336.15 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2203832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).