Benzoic acid, 4-[5-(cyanomethyl)-2,3-dimethoxyphenoxy]-
Basic information
- CAS
54291-64-4- Standard SMILES
COc1cc(CC#N)cc(Oc2ccc(C(=O)O)cc2)c1OC- InChIKey
WDOFLTOUALVWLE-UHFFFAOYSA-N- Molecular formula
- C17H15NO5
- Average molar mass
- 313.3 g/mol
- Monoisotopic mass
- 313.09502258
Names & identifiers
- Preferred name
- Benzoic acid, 4-[5-(cyanomethyl)-2,3-dimethoxyphenoxy]-
- IUPAC
- 4-[5-(cyanomethyl)-2,3-dimethoxyphenoxy]benzoic acid
Names & synonyms
Benzoic acid, 4-[5-(cyanomethyl)-2,3-dimethoxyphenoxy]-4-[5-(cyanomethyl)-2,3-dimethoxyphenoxy]benzoic acid54291-64-4DTXSID003331634-[5-(cyanomethyl)-2,3-dimethoxy-phenoxy]benzoic acid
Database identifiers
- CAS
54291-64-4- PubChem CID
- 487805
- DTXSID
DTXSID00333163
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 88.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 438
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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