(4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one

C22H21N3O4 — CID 5336519

IUPAC(4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)C(=O)O2)cc1
InChIInChI=1S/C22H21N3O4/c1-15-5-8-17(9-6-15)21-23-18(22(26)29-21)13-16-7-10-19(20(14-16)25(27)28)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3/b18-13+
InChIKeyYBPGKMGYVPEDFP-QGOAFFKASA-N
MW391.43 g/mol
LogP4.24
Rot. Bonds4

About (4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5336519) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID5336519
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)C(=O)O2)cc1
InChIInChI=1S/C22H21N3O4/c1-15-5-8-17(9-6-15)21-23-18(22(26)29-21)13-16-7-10-19(20(14-16)25(27)28)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3/b18-13+
InChIKeyYBPGKMGYVPEDFP-QGOAFFKASA-N
XLogP4.24
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.24
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-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266702
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 920356
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 1103745
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 2203847
4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71903798

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one (CID 5336519) is (4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C/c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)C(=O)O2)cc1.
What is the InChIKey of (4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is YBPGKMGYVPEDFP-QGOAFFKASA-N. The full InChI is InChI=1S/C22H21N3O4/c1-15-5-8-17(9-6-15)21-23-18(22(26)29-21)13-16-7-10-19(20(14-16)25(27)28)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3/b18-13+.
What are the key properties of (4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 391.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5336519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).