3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate

C25H19NO3 — CID 11211221

IUPAC3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
SMILESO=c1oc(/C=C/c2ccccc2)[n+](Cc2ccccc2)c([O-])c1-c1ccccc1
InChIInChI=1S/C25H19NO3/c27-24-23(21-14-8-3-9-15-21)25(28)29-22(17-16-19-10-4-1-5-11-19)26(24)18-20-12-6-2-7-13-20/h1-17H,18H2/b17-16+
InChIKeyXCHKMHPCFBHXAE-WUKNDPDISA-N
MW381.43 g/mol
LogP3.89
Rot. Bonds5

About 3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate

3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate (PubChem CID 11211221) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate.

Molecular Properties

Compound Name3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
PubChem CID11211221
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
SMILESO=c1oc(/C=C/c2ccccc2)[n+](Cc2ccccc2)c([O-])c1-c1ccccc1
InChIInChI=1S/C25H19NO3/c27-24-23(21-14-8-3-9-15-21)25(28)29-22(17-16-19-10-4-1-5-11-19)26(24)18-20-12-6-2-7-13-20/h1-17H,18H2/b17-16+
InChIKeyXCHKMHPCFBHXAE-WUKNDPDISA-N
XLogP3.89
TPSA57.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-2-amino-1,2-diphenylethenyl]-4,5-diphenyl-1,3-oxazin-6-one
CID 11464898
2,4,5-Triphenyl-6H-1,3-oxazin-6-one
CID 12319338
methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate
CID 162402066
5-[[Benzyl(methyl)amino]methyl]-3,6-diphenylpyran-2-one
CID 164678396
ethyl (Z)-3-(dibenzylamino)-4,4,4-trifluoro-2-phenylbut-2-enoate
CID 10646722
ethyl (E)-3-(dibenzylamino)-2-(4-fluorophenyl)-4-phenylbut-2-enoate
CID 132534046
5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
CID 11269034
6-oxo-3,5-diphenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
CID 11485432
6-Benzyl-3-phenylfuro[2,3-c]pyridin-2-one
CID 3353607
5-Benzyl-2,4-diphenyl-1,3-oxazin-6-one
CID 14244989
4-[benzyl(methyl)amino]-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
CID 101629365
4-[Benzyl(methyl)amino]-3,6-diphenyl-5,6,7,8-tetrahydrochromen-2-one
CID 101676917

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate?
The IUPAC name of 3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate (CID 11211221) is 3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate.
What is the SMILES notation for 3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate?
The canonical SMILES for 3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate is O=c1oc(/C=C/c2ccccc2)[n+](Cc2ccccc2)c([O-])c1-c1ccccc1.
What is the InChIKey of 3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate?
The InChIKey is XCHKMHPCFBHXAE-WUKNDPDISA-N. The full InChI is InChI=1S/C25H19NO3/c27-24-23(21-14-8-3-9-15-21)25(28)29-22(17-16-19-10-4-1-5-11-19)26(24)18-20-12-6-2-7-13-20/h1-17H,18H2/b17-16+.
What are the key properties of 3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate?
3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate has a molecular weight of 381.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate is sourced from PubChem (CID 11211221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).