3,3'-Di-tert-butyl-2'-hydroxy-5,5,5'-trimethoxy[1,1'-biphenyl]-2(5H)-one
Basic information
- CAS
69217-03-4- Standard SMILES
COc1cc(C2=CC(OC)(OC)C=C(C(C)(C)C)C2=O)c(O)c(C(C)(C)C)c1- InChIKey
MYTFMRDTGOEUQL-UHFFFAOYSA-N- Molecular formula
- C23H32O5
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.22497412
Names & identifiers
- Preferred name
- 3,3'-Di-tert-butyl-2'-hydroxy-5,5,5'-trimethoxy[1,1'-biphenyl]-2(5H)-one
- IUPAC
- 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4,4-dimethoxycyclohexa-2,5-dien-1-one
- English name
- 2-(2-hydroxy-5-methoxy-3-tert-butyl-phenyl)-4,4-dimethoxy-6-tert-butyl -cyclohexa-2,5-dien-1-one
- Molecular formula
- C23H32O5
- Molecular weight
- 388.5
Names & synonyms
69217-03-4NSC320969DTXSID403178213,3'-Di-tert-butyl-2'-hydroxy-5,5,5'-trimethoxy[1,1'-biphenyl]-2(5H)-oneNSC-3209692-(2-hydroxy-5-methoxy-3-tert-butyl-phenyl)-4,4-dimethoxy-6-tert-butyl -cyclohexa-2,5-dien-1-one2,5-Cyclohexadien-1-one, 2-(1,1-dimethylethyl)-6-[3-(1,1-dimethylethyl)-2-hydroxy-5-methoxyphenyl]-4,4-dimethoxy-
Database identifiers
- CAS
69217-03-4- PubChem CID
- 330987
- DTXSID
DTXSID40317821
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 643
Physicochemical properties
- Boiling point
- 525.6 · 525.6±50.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- pka
- 11 · 11.00±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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