4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one

C17H12N2O4 — CID 569588

IUPAC4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCC(=C1N=C(c2ccccc2)OC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O4/c1-11(12-7-9-14(10-8-12)19(21)22)15-17(20)23-16(18-15)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyRXPYALJOCZDNCR-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.33
Rot. Bonds3

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

4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 569588) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID569588
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCC(=C1N=C(c2ccccc2)OC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O4/c1-11(12-7-9-14(10-8-12)19(21)22)15-17(20)23-16(18-15)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyRXPYALJOCZDNCR-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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

(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6377088
(4Z)-4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one
CID 13148826
4-[bis(dimethylamino)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 21179103
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4Z)-4-[(2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6509949
4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate
CID 7345375
(4E)-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 58657938
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
2-(3-iodophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4043629
[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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one (CID 569588) is 4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one is CC(=C1N=C(c2ccccc2)OC1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is RXPYALJOCZDNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-11(12-7-9-14(10-8-12)19(21)22)15-17(20)23-16(18-15)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one?
4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 308.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 569588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).