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

C17H12N2O5 — CID 6157508

IUPAC(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)c1
InChIInChI=1S/C17H12N2O5/c1-23-14-4-2-3-11(9-14)10-15-17(20)24-16(18-15)12-5-7-13(8-6-12)19(21)22/h2-10H,1H3/b15-10+
InChIKeyJXJTVENZALOBRF-XNTDXEJSSA-N
MW324.29 g/mol
LogP2.95
Rot. Bonds4

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

(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6157508) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID6157508
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)c1
InChIInChI=1S/C17H12N2O5/c1-23-14-4-2-3-11(9-14)10-15-17(20)24-16(18-15)12-5-7-13(8-6-12)19(21)22/h2-10H,1H3/b15-10+
InChIKeyJXJTVENZALOBRF-XNTDXEJSSA-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

(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
2-(2-methoxy-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5054644
(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1284298
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
(4Z)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664903
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
(4Z)-2-(4-tert-butylphenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 6051657
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6078479

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 6157508) is (4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is COc1cccc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)c1.
What is the InChIKey of (4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is JXJTVENZALOBRF-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-23-14-4-2-3-11(9-14)10-15-17(20)24-16(18-15)12-5-7-13(8-6-12)19(21)22/h2-10H,1H3/b15-10+.
What are the key properties of (4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-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)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6157508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).