2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate

C22H15NO3 — CID 11782798

IUPAC2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate
SMILESO=C1O[N+](=C(c2ccccc2)c2ccccc2)C([O-])=C1c1ccccc1
InChIInChI=1S/C22H15NO3/c24-21-19(16-10-4-1-5-11-16)22(25)26-23(21)20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyVODPGZXOAFTESM-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.74
Rot. Bonds3

About 2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate

2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate (PubChem CID 11782798) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate.

Molecular Properties

Compound Name2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate
PubChem CID11782798
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Name2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate
SMILESO=C1O[N+](=C(c2ccccc2)c2ccccc2)C([O-])=C1c1ccccc1
InChIInChI=1S/C22H15NO3/c24-21-19(16-10-4-1-5-11-16)22(25)26-23(21)20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyVODPGZXOAFTESM-UHFFFAOYSA-N
XLogP2.74
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-Benzylidene-3-phenyl-4H-isoxazol-5-one
CID 900897
2-benzylidene-4-phenyl-1,3-oxazol-5(2H)-one
CID 851756
(Benzhydrylideneamino) benzoate
CID 243495
2-Benzylidene-4-phenyl-5(2h)-oxazolone
CID 11842096
3,4-diphenyl-5(4H)-isoxazolone
CID 12486396
(1,2-Diphenylethylidene)amino benzoate
CID 6392325
4-Fluoro-3,4-diphenyl-1,2-oxazol-5-one
CID 176438624
4-Fluoro-4-(4-fluorophenyl)-3-phenyl-1,2-oxazol-5-one
CID 176438629
(4R)-4-benzyl-4-fluoro-3-phenyl-1,2-oxazol-5-one
CID 176438810
(4Z)-3-phenyl-4-[(2E)-3-phenylprop-2-en-1-ylidene]-1,2-oxazol-5(4H)-one
CID 877079
(Benzhydrylideneamino) 3-phenylpropanoate
CID 91344070
(Benzhydrylideneamino) 3-(3-fluorophenyl)propanoate
CID 170342465

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate?
The IUPAC name of 2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate (CID 11782798) is 2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate.
What is the SMILES notation for 2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate?
The canonical SMILES for 2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate is O=C1O[N+](=C(c2ccccc2)c2ccccc2)C([O-])=C1c1ccccc1.
What is the InChIKey of 2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate?
The InChIKey is VODPGZXOAFTESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3/c24-21-19(16-10-4-1-5-11-16)22(25)26-23(21)20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H.
What are the key properties of 2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate?
2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate has a molecular weight of 341.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylidene-5-oxo-4-phenyl-1,2-oxazol-2-ium-3-olate is sourced from PubChem (CID 11782798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).