Basic information
- Standard SMILES
CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(Br)cc(CO)c2)c1CCC(=O)OCC- InChIKey
LOCUCCJTFFCMBG-UHFFFAOYSA-N- Molecular formula
- C30H41BrO7
- Average molar mass
- 593.5 g/mol
Names & identifiers
- Preferred name
- 4-[3-[6-(3-Bromo-5-hydroxymethyl-phenoxy)-hexyl]-2-(2-ethoxycarbonyl-ethyl)-phenoxy]-butyric acid ethyl ester
- IUPAC
- ethyl 4-[3-[6-[3-bromo-5-(hydroxymethyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
Names & synonyms
SCHEMBL201138LOCUCCJTFFCMBG-UHFFFAOYSA-N4-[3-[6-(3-Bromo-5-hydroxymethyl-phenoxy)-hexyl]-2-(2-ethoxycarbonyl-ethyl)-phenoxy]-butyric acid ethyl ester4-[3-[6-(3-bromo-5-hydroxymethyl-phenoxy)-hexyl]-2-(2-ethyoxycarbonyl-ethyl)-phenoxy]-butyric acid ethyl ester
Database identifiers
- PubChem CID
- 59496802
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 91.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 21
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 646
Related reactions
9 records
Compound notes
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