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

C18H14N2O5 — CID 6148042

IUPAC(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3ccccc3[N+](=O)[O-])OC2=O)cc1
InChIInChI=1S/C18H14N2O5/c1-2-24-13-9-7-12(8-10-13)11-15-18(21)25-17(19-15)14-5-3-4-6-16(14)20(22)23/h3-11H,2H2,1H3/b15-11+
InChIKeyDWKXBSLRSBOURN-RVDMUPIBSA-N
MW338.32 g/mol
LogP3.34
Rot. Bonds5

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

(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6148042) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
PubChem CID6148042
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3ccccc3[N+](=O)[O-])OC2=O)cc1
InChIInChI=1S/C18H14N2O5/c1-2-24-13-9-7-12(8-10-13)11-15-18(21)25-17(19-15)14-5-3-4-6-16(14)20(22)23/h3-11H,2H2,1H3/b15-11+
InChIKeyDWKXBSLRSBOURN-RVDMUPIBSA-N
XLogP3.34
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622
4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 1326352
4-[(4-chlorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 704664
4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2896918
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 6242802
(4Z)-2-(2-ethoxyphenyl)-4-[(4-ethyl-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 9312972
(4Z)-4-[(3-methylphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 1237370
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740848
4-[(5-methylfuran-2-yl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 3964122
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666764
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6514059
(4Z)-4-[(3-fluorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6306334

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one (CID 6148042) is (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one is CCOc1ccc(/C=C2/N=C(c3ccccc3[N+](=O)[O-])OC2=O)cc1.
What is the InChIKey of (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is DWKXBSLRSBOURN-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-2-24-13-9-7-12(8-10-13)11-15-18(21)25-17(19-15)14-5-3-4-6-16(14)20(22)23/h3-11H,2H2,1H3/b15-11+.
What are the key properties of (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 338.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6148042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).