(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

C18H15N3O4 — CID 746808

IUPAC(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCN(C)c1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIInChI=1S/C18H15N3O4/c1-20(2)14-7-3-12(4-8-14)11-16-18(22)25-17(19-16)13-5-9-15(10-6-13)21(23)24/h3-11H,1-2H3/b16-11-
InChIKeyJLBPOYFNHCRMOX-WJDWOHSUSA-N
MW337.34 g/mol
LogP3.01
Rot. Bonds4

About (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 746808) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID746808
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCN(C)c1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIInChI=1S/C18H15N3O4/c1-20(2)14-7-3-12(4-8-14)11-16-18(22)25-17(19-16)13-5-9-15(10-6-13)21(23)24/h3-11H,1-2H3/b16-11-
InChIKeyJLBPOYFNHCRMOX-WJDWOHSUSA-N
XLogP3.01
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 746808) is (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is CN(C)c1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1.
What is the InChIKey of (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is JLBPOYFNHCRMOX-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-20(2)14-7-3-12(4-8-14)11-16-18(22)25-17(19-16)13-5-9-15(10-6-13)21(23)24/h3-11H,1-2H3/b16-11-.
What are the key properties of (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 337.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 746808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).