1-[1-(2-Benzylphenoxy)propan-2-yl]piperidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
Basic information
- CAS
64238-92-2- Standard SMILES
CC(COc1ccccc1Cc1ccccc1)N1CCCCC1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O- InChIKey
CQHJYBVGDAOFNH-UHFFFAOYSA-N- Molecular formula
- C44H43NO7
- Average molar mass
- 697.8 g/mol
- Monoisotopic mass
- 697.30395271
Names & identifiers
- Preferred name
- 1-[1-(2-Benzylphenoxy)propan-2-yl]piperidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
- IUPAC
- 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
Names & synonyms
SCHEMBL4316043NS00086387
Database identifiers
- CAS
64238-92-2- PubChem CID
- 20056478
Properties
Computed structural properties
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 888
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Compound notes
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