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

C17H12N2O4 — CID 740211

IUPAC(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIInChI=1S/C17H12N2O4/c1-11-2-4-12(5-3-11)10-15-17(20)23-16(18-15)13-6-8-14(9-7-13)19(21)22/h2-10H,1H3/b15-10+
InChIKeyYTNVCQNEGUOURK-XNTDXEJSSA-N
MW308.29 g/mol
LogP3.25
Rot. Bonds3

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

(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 740211) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID740211
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIInChI=1S/C17H12N2O4/c1-11-2-4-12(5-3-11)10-15-17(20)23-16(18-15)13-6-8-14(9-7-13)19(21)22/h2-10H,1H3/b15-10+
InChIKeyYTNVCQNEGUOURK-XNTDXEJSSA-N
XLogP3.25
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.25
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

4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 2277072
4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 19665085
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
[4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1377723
2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4211718
[4-[4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl] acetate
CID 1098990
[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2839330
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide
CID 9313820

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 740211) is (4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is Cc1ccc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1.
What is the InChIKey of (4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is YTNVCQNEGUOURK-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-11-2-4-12(5-3-11)10-15-17(20)23-16(18-15)13-6-8-14(9-7-13)19(21)22/h2-10H,1H3/b15-10+.
What are the key properties of (4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 308.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 740211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).