[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C18H12N2O6 — CID 2839330

IUPAC[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIInChI=1S/C18H12N2O6/c1-11(21)25-15-8-2-12(3-9-15)10-16-18(22)26-17(19-16)13-4-6-14(7-5-13)20(23)24/h2-10H,1H3
InChIKeyYASKABTXXUBIFJ-UHFFFAOYSA-N
MW352.30 g/mol
LogP2.86
Rot. Bonds4

About [4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 2839330) has the molecular formula C18H12N2O6 and a molecular weight of 352.30 g/mol. Its IUPAC name is [4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID2839330
Molecular FormulaC18H12N2O6
Molecular Weight352.30 g/mol
Exact Mass352.07
IUPAC Name[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIInChI=1S/C18H12N2O6/c1-11(21)25-15-8-2-12(3-9-15)10-16-18(22)26-17(19-16)13-4-6-14(7-5-13)20(23)24/h2-10H,1H3
InChIKeyYASKABTXXUBIFJ-UHFFFAOYSA-N
XLogP2.86
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 7638295
(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
[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
[4-[[2-(3,4-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4582721
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476
[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6383831
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 2839330) is [4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(C=C2N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1.
What is the InChIKey of [4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is YASKABTXXUBIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O6/c1-11(21)25-15-8-2-12(3-9-15)10-16-18(22)26-17(19-16)13-4-6-14(7-5-13)20(23)24/h2-10H,1H3.
What are the key properties of [4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 352.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 2839330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).