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

C25H19NO3 — CID 11269034

IUPAC5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
SMILESO=c1oc(/C=C/c2ccccc2)[n+](-c2ccccc2)c([O-])c1Cc1ccccc1
InChIInChI=1S/C25H19NO3/c27-24-22(18-20-12-6-2-7-13-20)25(28)29-23(17-16-19-10-4-1-5-11-19)26(24)21-14-8-3-9-15-21/h1-17H,18H2/b17-16+
InChIKeyMXVWXRQTUVSWDZ-WUKNDPDISA-N
MW381.43 g/mol
LogP3.75
Rot. Bonds5

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

5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate (PubChem CID 11269034) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate.

Molecular Properties

Compound Name5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
PubChem CID11269034
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
SMILESO=c1oc(/C=C/c2ccccc2)[n+](-c2ccccc2)c([O-])c1Cc1ccccc1
InChIInChI=1S/C25H19NO3/c27-24-22(18-20-12-6-2-7-13-20)25(28)29-23(17-16-19-10-4-1-5-11-19)26(24)21-14-8-3-9-15-21/h1-17H,18H2/b17-16+
InChIKeyMXVWXRQTUVSWDZ-WUKNDPDISA-N
XLogP3.75
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 ≤ 53.75
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-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
Dimethyl 1,4-diphenyl-6-(phenylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675025
5-Benzyl-6-oxo-2,3-diphenyl-1,3-oxazin-3-ium-4-olate
CID 2784925
6-oxo-3,5-diphenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
CID 11485432
ethyl 2-ethyl-6-methyl-1,4-diphenyl-2H-pyridine-5-carboxylate
CID 102185333
2-methylprop-2-enyl 3-[4-(N-phenylanilino)phenyl]propanoate
CID 68237952
3-[4-(N-phenylanilino)phenyl]furan-2,5-dione
CID 153723249
3-benzyl-6-oxo-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate
CID 11211221
4-(N-methylanilino)-3-phenyl-5,6,7,8-tetrahydrochromen-2-one
CID 13567634
Cyclopenta-1,3-diene;2-cyclopent-3-en-1-yl-6-oxo-3,5-diphenyl-1,3-oxazin-3-ium-4-olate;iron
CID 42619418
ethyl (Z)-3-(4-methyl-N-(4-methylphenyl)anilino)-2,3-diphenylprop-2-enoate
CID 46863005

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate?
The IUPAC name of 5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate (CID 11269034) is 5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate.
What is the SMILES notation for 5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate?
The canonical SMILES for 5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate is O=c1oc(/C=C/c2ccccc2)[n+](-c2ccccc2)c([O-])c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate?
The InChIKey is MXVWXRQTUVSWDZ-WUKNDPDISA-N. The full InChI is InChI=1S/C25H19NO3/c27-24-22(18-20-12-6-2-7-13-20)25(28)29-23(17-16-19-10-4-1-5-11-19)26(24)21-14-8-3-9-15-21/h1-17H,18H2/b17-16+.
What are the key properties of 5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate?
5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate has a molecular weight of 381.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-3-ium-4-olate is sourced from PubChem (CID 11269034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).