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Methyl 4-[2-[2-(4-cyanophenyl)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate

HCID 68660745
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1ccc(CC(C=Cc2ccccc2OCCCCCc2ccccc2)CCc2ccc(C#N)cc2)cc1
InChIKey
DXAUFWXPKMZMSV-UHFFFAOYSA-N
Molecular formula
C38H39NO3
Average molar mass
557.7 g/mol

Names & identifiers

Preferred name
Methyl 4-[2-[2-(4-cyanophenyl)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
IUPAC
methyl 4-[2-[2-(4-cyanophenyl)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate

Names & synonyms

SCHEMBL3484621

Database identifiers

PubChem CID
68660745

Properties

Computed structural properties

XLogP
9.8
Topological polar surface area
59.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
16
Heavy atoms
42
Formal charge
0
Complexity
823

Related reactions

1 records
New reaction record
HRID 664972 reaction equation
HRID 664972As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes