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

C20H17N3O4 — CID 46368681

IUPAC(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
SMILESCN(C)c1ccc(/C=C2/N=C(/C=C\c3cccc([N+](=O)[O-])c3)OC2=O)cc1
InChIInChI=1S/C20H17N3O4/c1-22(2)16-9-6-15(7-10-16)13-18-20(24)27-19(21-18)11-8-14-4-3-5-17(12-14)23(25)26/h3-13H,1-2H3/b11-8-,18-13+
InChIKeyONNHRSPEXPUIRK-YGKSWJOESA-N
MW363.37 g/mol
LogP3.67
Rot. Bonds5

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

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one (PubChem CID 46368681) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
PubChem CID46368681
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
SMILESCN(C)c1ccc(/C=C2/N=C(/C=C\c3cccc([N+](=O)[O-])c3)OC2=O)cc1
InChIInChI=1S/C20H17N3O4/c1-22(2)16-9-6-15(7-10-16)13-18-20(24)27-19(21-18)11-8-14-4-3-5-17(12-14)23(25)26/h3-13H,1-2H3/b11-8-,18-13+
InChIKeyONNHRSPEXPUIRK-YGKSWJOESA-N
XLogP3.67
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.67
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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Related Compounds

4-benzylidene-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3421828
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 7297011
4-[(3-chlorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3689104
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 743940
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2826495
4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3377433
(4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 46368660
4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3940498
4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 155277952
(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 6989887
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 155277900
4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 5099786

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one (CID 46368681) is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one is CN(C)c1ccc(/C=C2/N=C(/C=C\c3cccc([N+](=O)[O-])c3)OC2=O)cc1.
What is the InChIKey of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The InChIKey is ONNHRSPEXPUIRK-YGKSWJOESA-N. The full InChI is InChI=1S/C20H17N3O4/c1-22(2)16-9-6-15(7-10-16)13-18-20(24)27-19(21-18)11-8-14-4-3-5-17(12-14)23(25)26/h3-13H,1-2H3/b11-8-,18-13+.
What are the key properties of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one has a molecular weight of 363.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 46368681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).