Cyclohexyl {[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl}acetate
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Basic information
- CAS
332162-35-3- Standard SMILES
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)OC3CCCCC3)c2C#N)cc1- InChIKey
QVDPWKRVYSUTQR-UHFFFAOYSA-N- Molecular formula
- C27H26N2O3S
- Average molar mass
- 458.6 g/mol
- Monoisotopic mass
- 458.16641387
Names & identifiers
- Preferred name
- Cyclohexyl {[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl}acetate
- IUPAC
- cyclohexyl 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate
- English name
- cyclohexyl {[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl}acetate
- Molecular formula
- C27H26N2O3S
- Molecular weight
- 458.57
Names & synonyms
cyclohexyl {[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl}acetateAKOS000568152cyclohexyl 2-[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanylacetateST50248385AG-690/13507898CYCLOHEXYL 2-{[3-CYANO-4-(4-METHOXYPHENYL)-6-PHENYLPYRIDIN-2-YL]SULFANYL}ACETATEAcetic acid, 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]thio]-, cyclohexyl ester
Database identifiers
- CAS
332162-35-3- PubChem CID
- 1727552
Properties
Computed structural propertiesFilling in
- XLogP
- 6.4
- Topological polar surface area
- 97.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 660
Physicochemical properties
- Boiling point
- 624.5 · 624.5±55.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- -1.3 · -1.30±0.37(Predicted)
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Compound notes
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