4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one

C18H12N2O4 — CID 3377433

IUPAC4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
SMILESO=C1OC(C=Cc2ccc([N+](=O)[O-])cc2)=NC1=Cc1ccccc1
InChIInChI=1S/C18H12N2O4/c21-18-16(12-14-4-2-1-3-5-14)19-17(24-18)11-8-13-6-9-15(10-7-13)20(22)23/h1-12H
InChIKeyQFZWSPMUAVAFGU-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.60
Rot. Bonds4

About 4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one

4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one (PubChem CID 3377433) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
PubChem CID3377433
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
SMILESO=C1OC(C=Cc2ccc([N+](=O)[O-])cc2)=NC1=Cc1ccccc1
InChIInChI=1S/C18H12N2O4/c21-18-16(12-14-4-2-1-3-5-14)19-17(24-18)11-8-13-6-9-15(10-7-13)20(22)23/h1-12H
InChIKeyQFZWSPMUAVAFGU-UHFFFAOYSA-N
XLogP3.60
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 6989887
4-benzylidene-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3421828
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 155277900
(4Z)-4-[(4-methylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6143864
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6072081
4-benzylidene-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5056373
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 46368681
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 743940
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6368377
4-[(3-chlorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3689104
2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5011360
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The IUPAC name of 4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one (CID 3377433) is 4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for 4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The canonical SMILES for 4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one is O=C1OC(C=Cc2ccc([N+](=O)[O-])cc2)=NC1=Cc1ccccc1.
What is the InChIKey of 4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The InChIKey is QFZWSPMUAVAFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c21-18-16(12-14-4-2-1-3-5-14)19-17(24-18)11-8-13-6-9-15(10-7-13)20(22)23/h1-12H.
What are the key properties of 4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one has a molecular weight of 320.30 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 3377433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).