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

HCID 57554522
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Basic information

Standard SMILES
CCCc1ccc(C#Cc2ccc(CNc3ccc4c(c3)C(=O)OC(C)(C)O4)cc2)cc1
InChIKey
GFQRKUYOZNFLOJ-UHFFFAOYSA-N
Molecular formula
C28H27NO3
Average molar mass
425.5 g/mol

Names & identifiers

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

Names & synonyms

SCHEMBL1815845GFQRKUYOZNFLOJ-UHFFFAOYSA-N2,2-dimethyl-6-({4-[(4-propylphenyl)ethynyl]benzyl}amino)-4H-1,3-benzodioxin-4-one

Database identifiers

PubChem CID
57554522

Properties

Computed structural properties

XLogP
7.1
Topological polar surface area
47.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
7
Heavy atoms
32

Related reactions

4 records
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Compound notes

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