7-(4-Butoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acid
Basic information
- Standard SMILES
CCCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCS3(=O)=O)cc1- InChIKey
FZUSCIHEXFIYJC-UHFFFAOYSA-N- Molecular formula
- C21H22O5S
- Average molar mass
- 386.5 g/mol
- Monoisotopic mass
- 386.11879497
Names & identifiers
- Preferred name
- 7-(4-Butoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acid
- IUPAC
- 7-(4-butoxyphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylic acid
Names & synonyms
SCHEMBL7972262FZUSCIHEXFIYJC-UHFFFAOYSA-N7-(4-butoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acid
Database identifiers
- PubChem CID
- 21995663
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 640
Related reactions
2 records
Compound notes
Loading…