5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate

C23H17NO3 — CID 2784925

IUPAC5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate
SMILESO=c1oc(-c2ccccc2)[n+](-c2ccccc2)c([O-])c1Cc1ccccc1
InChIInChI=1S/C23H17NO3/c25-21-20(16-17-10-4-1-5-11-17)23(26)27-22(18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyBNCYTIRMHZLCEF-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.25
Rot. Bonds4

About 5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate

5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate (PubChem CID 2784925) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate.

Molecular Properties

Compound Name5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate
PubChem CID2784925
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate
SMILESO=c1oc(-c2ccccc2)[n+](-c2ccccc2)c([O-])c1Cc1ccccc1
InChIInChI=1S/C23H17NO3/c25-21-20(16-17-10-4-1-5-11-17)23(26)27-22(18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyBNCYTIRMHZLCEF-UHFFFAOYSA-N
XLogP3.25
TPSA57.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.25
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

(6-Oxo-1,2-diphenylpyrimidin-4-yl) benzoate
CID 1034666
2,4,5-Triphenyl-6H-1,3-oxazin-6-one
CID 12319338
6-Oxo-2,3,5-triphenyl-1,3-oxazin-3-ium-4-olate
CID 12445228
5-Phenyl-4-[(E)-phenyl(phenylimino)methyl]furan-2,3-dione
CID 13161841
6-[4-(Diethylamino)phenyl]-3,4-diphenyl-2H-pyran-2-one
CID 71350905
ethyl (Z)-2,3-diphenyl-3-(N-phenylanilino)prop-2-enoate
CID 101519362
5-[4-(Dimethylamino)phenyl]-3,6-diphenylpyran-2-one
CID 164685894
4-[4-(Dimethylamino)phenyl]-2-(4-methylphenyl)-1,3-oxazin-6-one
CID 5094914
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
Iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one)
CID 20768559
2-[4-[4-(Dimethylamino)phenyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
CID 67180719

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate?
The IUPAC name of 5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate (CID 2784925) is 5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate.
What is the SMILES notation for 5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate?
The canonical SMILES for 5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate is O=c1oc(-c2ccccc2)[n+](-c2ccccc2)c([O-])c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate?
The InChIKey is BNCYTIRMHZLCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3/c25-21-20(16-17-10-4-1-5-11-17)23(26)27-22(18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-15H,16H2.
What are the key properties of 5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate?
5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate has a molecular weight of 355.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate is sourced from PubChem (CID 2784925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).