7-({4-[(4-hexylphenyl)ethynyl]anilino}methyl)-2,2-dimethyl-4H-1,3-benzodioxin-4-one

HCID 57554540
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Basic information

Standard SMILES
CCCCCCc1ccc(C#Cc2ccc(NCc3ccc4c(c3)OC(C)(C)OC4=O)cc2)cc1
InChIKey
JCUALCZZPOUVHY-UHFFFAOYSA-N
Molecular formula
C31H33NO3
Average molar mass
467.6 g/mol

Names & identifiers

Preferred name
7-({4-[(4-hexylphenyl)ethynyl]anilino}methyl)-2,2-dimethyl-4H-1,3-benzodioxin-4-one
IUPAC
7-[[4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one

Names & synonyms

SCHEMBL1812878JCUALCZZPOUVHY-UHFFFAOYSA-N7-({4-[(4-hexylphenyl)ethynyl]anilino}methyl)-2,2-dimethyl-4H-1,3-benzodioxin-4-one

Database identifiers

PubChem CID
57554540

Properties

Computed structural properties

XLogP
8.7
Topological polar surface area
47.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
10
Heavy atoms
35

Related reactions

2 records
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Compound notes

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