6-(hexyl{4-[(4-propylphenyl)ethynyl]benzyl}amino)-2,2-dimethyl-4H-1,3-benzodioxin-4-one

HCID 57554501
NotesReactions
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCCCN(Cc1ccc(C#Cc2ccc(CCC)cc2)cc1)c1ccc2c(c1)C(=O)OC(C)(C)O2
InChIKey
QHOLIEZRDATUFK-UHFFFAOYSA-N
Molecular formula
C34H39NO3
Average molar mass
509.7 g/mol
Monoisotopic mass
509.29299411

Names & identifiers

Preferred name
6-(hexyl{4-[(4-propylphenyl)ethynyl]benzyl}amino)-2,2-dimethyl-4H-1,3-benzodioxin-4-one
IUPAC
6-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2,2-dimethyl-1,3-benzodioxin-4-one

Names & synonyms

SCHEMBL1814184QHOLIEZRDATUFK-UHFFFAOYSA-N6-(hexyl{4-[(4-propylphenyl)ethynyl]benzyl}amino)-2,2-dimethyl-4H-1,3-benzodioxin-4-one

Database identifiers

PubChem CID
57554501

Properties

Computed structural properties

XLogP
9.5
Topological polar surface area
38.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
12
Heavy atoms
38

Related reactions

2 records
New reaction record

Compound notes

Loading…