N-{4-[(4-butylphenyl)ethynyl]benzyl}-N-hexyl-2,2-dimethyl-4-oxo-4H-1,3-benzodioxine-6-carboxamide

HCID 11519643
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Basic information

Standard SMILES
CCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)C(=O)c1ccc2c(c1)C(=O)OC(C)(C)O2
InChIKey
MDODGOCYXCEUJW-UHFFFAOYSA-N
Molecular formula
C36H41NO4
Average molar mass
551.7 g/mol
Monoisotopic mass
551.30355879

Names & identifiers

Preferred name
N-{4-[(4-butylphenyl)ethynyl]benzyl}-N-hexyl-2,2-dimethyl-4-oxo-4H-1,3-benzodioxine-6-carboxamide
IUPAC
N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-hexyl-2,2-dimethyl-4-oxo-1,3-benzodioxine-6-carboxamide

Names & synonyms

SCHEMBL1814176MDODGOCYXCEUJW-UHFFFAOYSA-NN-{4-[(4-butylphenyl)ethynyl]benzyl}-N-hexyl-2,2-dimethyl-4-oxo-4H-1,3-benzodioxine-6-carboxamide

Database identifiers

PubChem CID
11519643

Properties

Computed structural properties

XLogP
9.4
Topological polar surface area
55.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
13
Heavy atoms
41

Related reactions

3 records
New reaction record

Compound notes

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