4-(3,3-dimethyl-3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-ylethynyl)-benzoic acid ethyl ester

HCID 11291038
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Basic information

Standard SMILES
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)OCC(C)(C)CO3)cc1
InChIKey
IIFMDDALIPHCTQ-UHFFFAOYSA-N
Molecular formula
C22H22O4
Average molar mass
350.4 g/mol

Names & identifiers

Preferred name
4-(3,3-dimethyl-3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-ylethynyl)-benzoic acid ethyl ester
IUPAC
ethyl 4-[2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)ethynyl]benzoate

Names & synonyms

SCHEMBL5046536IIFMDDALIPHCTQ-UHFFFAOYSA-N4-(3,3-dimethyl-3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-ylethynyl)-benzoic acid ethyl ester

Database identifiers

PubChem CID
11291038

Properties

Computed structural properties

XLogP
5.1
Topological polar surface area
44.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
26

Related reactions

2 records
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Compound notes

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