[3-[[2-[4-(4-Cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-acetyloxybutanoate

HCID 72452151
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Basic information

Standard SMILES
CC(=O)OCCCC(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1
InChIKey
RZQQLLMARWLFQC-UHFFFAOYSA-N
Molecular formula
C33H33F3N4O6S
Average molar mass
670.7 g/mol
Monoisotopic mass
670.20729044

Names & identifiers

Preferred name
[3-[[2-[4-(4-Cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-acetyloxybutanoate
IUPAC
[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-acetyloxybutanoate

Names & synonyms

SCHEMBL4681313

Database identifiers

PubChem CID
72452151

Properties

Computed structural properties

XLogP
4.9
Topological polar surface area
151 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
13
Rotatable bonds
16
Heavy atoms
47

Related reactions

1 records
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Compound notes

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