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

C24H19FN4O2 — CID 71583980

IUPAC(4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCN(C)c1ccc(/N=N/c2ccc(C3=N/C(=C/c4ccc(F)cc4)C(=O)O3)cc2)cc1
InChIInChI=1S/C24H19FN4O2/c1-29(2)21-13-11-20(12-14-21)28-27-19-9-5-17(6-10-19)23-26-22(24(30)31-23)15-16-3-7-18(25)8-4-16/h3-15H,1-2H3/b22-15+,28-27+
InChIKeyWCRMZUNRWGJCNK-GENGHUQRSA-N
MW414.44 g/mol
LogP5.65
Rot. Bonds5

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

(4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 71583980) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID71583980
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name(4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCN(C)c1ccc(/N=N/c2ccc(C3=N/C(=C/c4ccc(F)cc4)C(=O)O3)cc2)cc1
InChIInChI=1S/C24H19FN4O2/c1-29(2)21-13-11-20(12-14-21)28-27-19-9-5-17(6-10-19)23-26-22(24(30)31-23)15-16-3-7-18(25)8-4-16/h3-15H,1-2H3/b22-15+,28-27+
InChIKeyWCRMZUNRWGJCNK-GENGHUQRSA-N
XLogP5.65
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-Diethylamino-benzylidene)-2-phenyl-4H-oxazol-5-one
CID 708358
(4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 71584081
(4z)-4-[4-(Dimethylamino)benzylidene]-2-(4-nitrophenyl)-1,3-oxazol-5(4h)-one
CID 746808
5(4H)-Oxazolone, 4-[[4-(dimethylamino)phenyl]methylene]-2-phenyl-
CID 791549
2-Oxazolin-5-one, 4-[p-(dimethylamino)benzylidene]-2-phenyl-
CID 791548
2-Oxazolin-5-one, 4-(p-((2-chloroethyl)(2-fluoroethyl)amino)benzylidene)-2-phenyl-
CID 6438256
4-{[4-(Dimethylamino)phenyl]methylene}-2-(4-fluorophenyl)-1,3-oxazolin-5-one
CID 722568
4-[4-(dimethylamino)benzylidene]-2-(2-fluorophenyl)-1,3-oxazol-5(4H)-one
CID 745514
(4E)-4-[[4-(diethylamino)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806033
(4Z)-2-(4-aminophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 5387192
(4E)-4-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one
CID 122194125
(4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one
CID 122194126

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one (CID 71583980) is (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one is CN(C)c1ccc(/N=N/c2ccc(C3=N/C(=C/c4ccc(F)cc4)C(=O)O3)cc2)cc1.
What is the InChIKey of (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is WCRMZUNRWGJCNK-GENGHUQRSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-29(2)21-13-11-20(12-14-21)28-27-19-9-5-17(6-10-19)23-26-22(24(30)31-23)15-16-3-7-18(25)8-4-16/h3-15H,1-2H3/b22-15+,28-27+.
What are the key properties of (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 414.44 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 71583980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).