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

C17H12N2O5 — CID 2202841

IUPAC(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccccc1C1=N/C(=C/c2ccccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C17H12N2O5/c1-23-15-9-5-3-7-12(15)16-18-13(17(20)24-16)10-11-6-2-4-8-14(11)19(21)22/h2-10H,1H3/b13-10+
InChIKeyVDQKRMOLRHILIC-JLHYYAGUSA-N
MW324.29 g/mol
LogP2.95
Rot. Bonds4

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

(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2202841) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2202841
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccccc1C1=N/C(=C/c2ccccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C17H12N2O5/c1-23-15-9-5-3-7-12(15)16-18-13(17(20)24-16)10-11-6-2-4-8-14(11)19(21)22/h2-10H,1H3/b13-10+
InChIKeyVDQKRMOLRHILIC-JLHYYAGUSA-N
XLogP2.95
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.95
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

4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6514059
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2687709
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666696
(4Z)-4-[(2-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665257
(4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 2687087
(4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6019057
(4E)-4-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
2-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3420366
(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666697
4-[(4-fluorophenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 3617505

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 2202841) is (4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one is COc1ccccc1C1=N/C(=C/c2ccccc2[N+](=O)[O-])C(=O)O1.
What is the InChIKey of (4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is VDQKRMOLRHILIC-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-23-15-9-5-3-7-12(15)16-18-13(17(20)24-16)10-11-6-2-4-8-14(11)19(21)22/h2-10H,1H3/b13-10+.
What are the key properties of (4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 324.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2202841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).