Basic information
- Standard SMILES
CC#CCN1CCC(C(=O)O)=Cc2cc(-c3ccc(OCCOCCCC)cc3)ccc21- InChIKey
JZDWNCWCQUBRMS-UHFFFAOYSA-N- Molecular formula
- C27H31NO4
- Average molar mass
- 433.5 g/mol
- Monoisotopic mass
- 433.22530847
Names & identifiers
- Preferred name
- 7-[4-(2-Butoxyethoxy)phenyl]-1-(2-butynyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid
- IUPAC
- 7-[4-(2-butoxyethoxy)phenyl]-1-but-2-ynyl-2,3-dihydro-1-benzazepine-4-carboxylic acid
Names & synonyms
SCHEMBL6351235JZDWNCWCQUBRMS-UHFFFAOYSA-N7-[4-(2-butoxyethoxy)phenyl]-1-(2-butynyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid
Database identifiers
- PubChem CID
- 22329314
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 682
Related reactions
2 records
Compound notes
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