4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one

C22H16NO3+ — CID 137292133

IUPAC4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one
SMILESO=c1oc(-c2ccccc2)[n+](-c2ccccc2)c(O)c1-c1ccccc1
InChIInChI=1S/C22H15NO3/c24-20-19(16-10-4-1-5-11-16)22(25)26-21(17-12-6-2-7-13-17)23(20)18-14-8-3-9-15-18/h1-15H/p+1
InChIKeyZRTYQBFDVQWXLV-UHFFFAOYSA-O
MW342.37 g/mol
LogP3.96
Rot. Bonds3

About 4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one

4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one (PubChem CID 137292133) has the molecular formula C22H16NO3+ and a molecular weight of 342.37 g/mol. Its IUPAC name is 4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one.

Molecular Properties

Compound Name4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one
PubChem CID137292133
Molecular FormulaC22H16NO3+
Molecular Weight342.37 g/mol
Exact Mass342.11
IUPAC Name4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one
SMILESO=c1oc(-c2ccccc2)[n+](-c2ccccc2)c(O)c1-c1ccccc1
InChIInChI=1S/C22H15NO3/c24-20-19(16-10-4-1-5-11-16)22(25)26-21(17-12-6-2-7-13-17)23(20)18-14-8-3-9-15-18/h1-15H/p+1
InChIKeyZRTYQBFDVQWXLV-UHFFFAOYSA-O
XLogP3.96
TPSA54.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
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
ethyl (Z)-2,3-diphenyl-3-(N-phenylanilino)prop-2-enoate
CID 101519362
5-[4-(Dimethylamino)phenyl]-3,6-diphenylpyran-2-one
CID 164685894
5-Benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate
CID 2784925
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
2-[4-(Dimethylamino)phenyl]-5,6-diphenyl-1,3-oxazin-4-one
CID 12995478
5-Benzyl-2,4-diphenyl-1,3-oxazin-6-one
CID 14244989
6-(N-methylanilino)-5-phenyl-3-oxatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaen-4-one
CID 14873224
6-[4-(Dimethylamino)phenyl]-3,4-diphenylpyran-2-one
CID 14907563

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one?
The IUPAC name of 4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one (CID 137292133) is 4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one.
What is the SMILES notation for 4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one?
The canonical SMILES for 4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one is O=c1oc(-c2ccccc2)[n+](-c2ccccc2)c(O)c1-c1ccccc1.
What is the InChIKey of 4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one?
The InChIKey is ZRTYQBFDVQWXLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H15NO3/c24-20-19(16-10-4-1-5-11-16)22(25)26-21(17-12-6-2-7-13-17)23(20)18-14-8-3-9-15-18/h1-15H/p+1.
What are the key properties of 4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one?
4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one has a molecular weight of 342.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3,5-triphenyl-1,3-oxazin-3-ium-6-one is sourced from PubChem (CID 137292133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).