Methyl 7-(4-propoxyphenoxy)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate

HCID 22989987
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Basic information

Standard SMILES
CCCOc1ccc(Oc2ccc3c(c2)C=C(C(=O)OC)CCS3(=O)=O)cc1
InChIKey
QNDSHXNMKVHLLP-UHFFFAOYSA-N
Molecular formula
C21H22O6S
Average molar mass
402.5 g/mol

Names & identifiers

Preferred name
Methyl 7-(4-propoxyphenoxy)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
IUPAC
methyl 1,1-dioxo-7-(4-propoxyphenoxy)-2,3-dihydro-1λ6-benzothiepine-4-carboxylate

Names & synonyms

SCHEMBL7216635QNDSHXNMKVHLLP-UHFFFAOYSA-Nmethyl 7-(4-propoxyphenoxy)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate

Database identifiers

PubChem CID
22989987

Properties

Computed structural properties

XLogP
3.9
Topological polar surface area
87.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
7
Heavy atoms
28

Related reactions

4 records
New reaction record

Compound notes

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