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

C19H14N2O5 — CID 155277900

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C/C2=NC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C19H14N2O5/c1-25-16-9-4-13(5-10-16)6-11-18-20-17(19(22)26-18)12-14-2-7-15(8-3-14)21(23)24/h2-12H,1H3/b11-6+,17-12?
InChIKeyAARFGWBHRZKYRD-TWNUUZJESA-N
MW350.33 g/mol
LogP3.61
Rot. Bonds5

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

2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 155277900) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID155277900
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C/C2=NC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C19H14N2O5/c1-25-16-9-4-13(5-10-16)6-11-18-20-17(19(22)26-18)12-14-2-7-15(8-3-14)21(23)24/h2-12H,1H3/b11-6+,17-12?
InChIKeyAARFGWBHRZKYRD-TWNUUZJESA-N
XLogP3.61
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.61
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-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3377433
(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 6989887
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 6952346
4-[(4-chlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 4202958
4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 155277952
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 7297011
(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6078479
4-benzylidene-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3421828
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 46368681
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6367904

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 155277900) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(/C=C/C2=NC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1.
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is AARFGWBHRZKYRD-TWNUUZJESA-N. The full InChI is InChI=1S/C19H14N2O5/c1-25-16-9-4-13(5-10-16)6-11-18-20-17(19(22)26-18)12-14-2-7-15(8-3-14)21(23)24/h2-12H,1H3/b11-6+,17-12?.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 350.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 155277900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).