(4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one

C19H17N2O2+ — CID 177416149

IUPAC(4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one
SMILESCC[n+]1ccccc1/C=C/C1=N/C(=C/c2ccccc2)C(=O)O1
InChIInChI=1S/C19H17N2O2/c1-2-21-13-7-6-10-16(21)11-12-18-20-17(19(22)23-18)14-15-8-4-3-5-9-15/h3-14H,2H2,1H3/q+1/b12-11+,17-14+
InChIKeyANQYBWXLEOBXTO-MUIYJVFTSA-N
MW305.36 g/mol
LogP3.00
Rot. Bonds4

About (4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one

(4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one (PubChem CID 177416149) has the molecular formula C19H17N2O2+ and a molecular weight of 305.36 g/mol. Its IUPAC name is (4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one
PubChem CID177416149
Molecular FormulaC19H17N2O2+
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC Name(4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one
SMILESCC[n+]1ccccc1/C=C/C1=N/C(=C/c2ccccc2)C(=O)O1
InChIInChI=1S/C19H17N2O2/c1-2-21-13-7-6-10-16(21)11-12-18-20-17(19(22)23-18)14-15-8-4-3-5-9-15/h3-14H,2H2,1H3/q+1/b12-11+,17-14+
InChIKeyANQYBWXLEOBXTO-MUIYJVFTSA-N
XLogP3.00
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one (CID 177416149) is (4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one is CC[n+]1ccccc1/C=C/C1=N/C(=C/c2ccccc2)C(=O)O1.
What is the InChIKey of (4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one?
The InChIKey is ANQYBWXLEOBXTO-MUIYJVFTSA-N. The full InChI is InChI=1S/C19H17N2O2/c1-2-21-13-7-6-10-16(21)11-12-18-20-17(19(22)23-18)14-15-8-4-3-5-9-15/h3-14H,2H2,1H3/q+1/b12-11+,17-14+.
What are the key properties of (4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one?
(4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one has a molecular weight of 305.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-2-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 177416149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).