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

C20H18N2O4 — CID 4211718

IUPAC2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCc1ccc(C2=NC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C20H18N2O4/c1-2-3-4-14-5-9-16(10-6-14)19-21-18(20(23)26-19)13-15-7-11-17(12-8-15)22(24)25/h5-13H,2-4H2,1H3
InChIKeyNHXXPICYYIZFMA-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.28
Rot. Bonds6

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

2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4211718) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4211718
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCc1ccc(C2=NC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C20H18N2O4/c1-2-3-4-14-5-9-16(10-6-14)19-21-18(20(23)26-19)13-15-7-11-17(12-8-15)22(24)25/h5-13H,2-4H2,1H3
InChIKeyNHXXPICYYIZFMA-UHFFFAOYSA-N
XLogP4.28
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.28
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-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
(4Z)-2-(4-nitrophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19665059
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
CID 6297754
4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 19665085
2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5233387
(4Z)-2-(4-butylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6277820
[4-[4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl] acetate
CID 1098990
[4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1377723
[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2839330
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 4211718) is 2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is CCCCc1ccc(C2=NC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NHXXPICYYIZFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-3-4-14-5-9-16(10-6-14)19-21-18(20(23)26-19)13-15-7-11-17(12-8-15)22(24)25/h5-13H,2-4H2,1H3.
What are the key properties of 2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 350.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4211718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).