Isoxazole, 3-(4-methoxyphenyl)-5-phenyl-
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Basic information
- CAS
3672-52-4- Standard SMILES
COc1ccc(-c2cc(-c3ccccc3)on2)cc1- InChIKey
WKUIJNBVNZBYOE-UHFFFAOYSA-N- Molecular formula
- C16H13NO2
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.09462866
Names & identifiers
- Preferred name
- Isoxazole, 3-(4-methoxyphenyl)-5-phenyl-
- IUPAC
- 3-(4-methoxyphenyl)-5-phenyl-1,2-oxazole
- English name
- 5-Phenyl-3-(4-methoxyphenyl)isoxazole
- Molecular formula
- C16H13NO2
- Molecular weight
- 251.28
Names & synonyms
Isoxazole, 3-(4-methoxyphenyl)-5-phenyl-3672-52-4DTXSID90299320RefChem:1087860DTXCID502504573-(4-Methoxyphenyl)-5-phenylisoxazoleIsoxazole, 3-(p-methoxyphenyl)-5-phenyl-3-(4-methoxyphenyl)-5-phenyl-1,2-oxazoleNSC1294065-Phenyl-3-(4-methoxyphenyl)isoxazoleCHEMBL2272001SCHEMBL17084385
Show more names
WKUIJNBVNZBYOE-UHFFFAOYSA-WKUIJNBVNZBYOE-UHFFFAOYSA-NNSC-1294063-(4'-Methoxyphenyl)-5-phenylisoxazole3-(4-methoxyphenyl)-5-phenyl-isoxazole3-(4-Methoxyphenyl)-5-phenylisoxazole #InChI=1/C16H13NO2/c1-18-14-9-7-12(8-10-14)15-11-16(19-17-15)13-5-3-2-4-6-13/h2-11H,1H3
Database identifiers
- CAS
3672-52-4- PubChem CID
- 279129
- DTXSID
DTXSID90299320- ChEMBL
CHEMBL2272001- Nikkaji
- J103.502I
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 35.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 270
Physicochemical properties
- Melting point
- 120 °C · 120 °C
- Boiling point
- 429.3 · 429.3±33.0 °C(Predicted)
- Density
- 1.142 · 1.142±0.06 g/cm3(Predicted)
- pka
- -2.46 · -2.46±0.25(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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