Methyl [4-({{4-[(4-butylphenyl)ethynyl]benzyl}[(4-cyanoanilino)-carbonyl]amino}methyl)phenoxy]acetate

HCID 11621237
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Basic information

Standard SMILES
CCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(OCC(=O)OC)cc3)C(=O)Nc3ccc(C#N)cc3)cc2)cc1
InChIKey
BESAFTAELAWWHJ-UHFFFAOYSA-N
Molecular formula
C37H35N3O4
Average molar mass
585.7 g/mol

Names & identifiers

Preferred name
Methyl [4-({{4-[(4-butylphenyl)ethynyl]benzyl}[(4-cyanoanilino)-carbonyl]amino}methyl)phenoxy]acetate
IUPAC
methyl 2-[4-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[(4-cyanophenyl)carbamoyl]amino]methyl]phenoxy]acetate

Names & synonyms

SCHEMBL12626731BESAFTAELAWWHJ-UHFFFAOYSA-Nmethyl [4-({{4-[(4-butylphenyl)ethynyl]benzyl}[(4-cyanoanilino)-carbonyl]amino}methyl)phenoxy]acetate

Database identifiers

PubChem CID
11621237

Properties

Computed structural properties

XLogP
7.6
Topological polar surface area
91.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
14
Heavy atoms
44

Related reactions

4 records
New reaction record

Linked notes

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