2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]benzonitrile
Basic information
- CAS
205654-34-8- Standard SMILES
COc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(C#N)c1OCCSc1ccc(Cl)cc1- InChIKey
VWFHRNWFOVZDRG-ZEQRLZLVSA-N- Molecular formula
- C29H30ClNO6S
- Average molar mass
- 556.1 g/mol
Names & identifiers
- Preferred name
- 2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]benzonitrile
- IUPAC
- 2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]benzonitrile
- English name
- 2-(2-((4-chlorophenyl)thio)ethoxy)-3-methoxy-5-((2S,5S)-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl)benzonitrile
- Molecular formula
- C29H30ClNO6S
- Molecular weight
- 556.07
Names & synonyms
SCHEMBL71167422-(2-((4-chlorophenyl)thio)ethoxy)-3-methoxy-5-((2S,5S)-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl)benzonitrileBenzonitrile, 2-[2-[(4-chlorophenyl)thio]ethoxy]-3-methoxy-5-[(2S,5S)-tetrahydro-5-(3,4,5-trimethoxyphenyl)-2-furanyl]-
Database identifiers
- CAS
205654-34-8
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 747
Physicochemical properties
- Boiling point
- 678.8 · 678.8±55.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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