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

C16H10N2O5 — CID 882332

IUPAC(4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc([N+](=O)[O-])cc2)/C1=C\c1ccc(O)cc1
InChIInChI=1S/C16H10N2O5/c19-13-7-1-10(2-8-13)9-14-15(17-23-16(14)20)11-3-5-12(6-4-11)18(21)22/h1-9,19H/b14-9+
InChIKeyDPHSZTWOQXSNCA-NTEUORMPSA-N
MW310.27 g/mol
LogP2.64
Rot. Bonds3

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

(4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one (PubChem CID 882332) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is (4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
PubChem CID882332
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name(4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc([N+](=O)[O-])cc2)/C1=C\c1ccc(O)cc1
InChIInChI=1S/C16H10N2O5/c19-13-7-1-10(2-8-13)9-14-15(17-23-16(14)20)11-3-5-12(6-4-11)18(21)22/h1-9,19H/b14-9+
InChIKeyDPHSZTWOQXSNCA-NTEUORMPSA-N
XLogP2.64
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-Hydroxybenzylidene)-3-(4-nitrophenyl)isoxazol-5(4H)-one
CID 687156
4-[(4-Hydroxyphenyl)methylene]-3-(3-nitrophenyl)isoxazol-5-one
CID 135472776
(4-Hydroxyphenyl)(4-nitrophenyl)methanone
CID 11096817
(4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one
CID 135474369
4-[(2-Hydroxy-3-nitrophenyl)methylene]-3-(2-nitrophenyl)isoxazol-5-one
CID 135613601
(2E,6E)-2-[(4-hydroxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11667162
(2E)-1-(4-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 6213956
4-(4-methoxybenzylidene)-3-(3-nitrophenyl)-5(4H)-isoxazolone
CID 882287
6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one
CID 137169175
[2-(4-Hydroxyphenyl)ethanimidoyl] 3-nitrobenzoate
CID 134815563
1-(4-Hydroxyphenyl)-3-((4-nitrophenoxy)imino)heptan-1-one
CID 75108370
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 5787063

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one (CID 882332) is (4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one is O=C1ON=C(c2ccc([N+](=O)[O-])cc2)/C1=C\c1ccc(O)cc1.
What is the InChIKey of (4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one?
The InChIKey is DPHSZTWOQXSNCA-NTEUORMPSA-N. The full InChI is InChI=1S/C16H10N2O5/c19-13-7-1-10(2-8-13)9-14-15(17-23-16(14)20)11-3-5-12(6-4-11)18(21)22/h1-9,19H/b14-9+.
What are the key properties of (4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one?
(4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one has a molecular weight of 310.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 882332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).