1-(3,4-Dimethoxyphenyl)-2-(4-nitrophenoxy)propane-1,3-diol
Basic information
- CAS
81826-15-5- Standard SMILES
COc1ccc(C(O)C(CO)Oc2ccc([N+](=O)[O-])cc2)cc1OC- InChIKey
YRFIFHWEZZUIBW-UHFFFAOYSA-N- Molecular formula
- C17H19NO7
- Average molar mass
- 349.3 g/mol
- Monoisotopic mass
- 349.11615195
Names & identifiers
- Preferred name
- 1-(3,4-Dimethoxyphenyl)-2-(4-nitrophenoxy)propane-1,3-diol
- IUPAC
- 1-(3,4-dimethoxyphenyl)-2-(4-nitrophenoxy)propane-1,3-diol
Names & synonyms
81826-15-51-(3,4-dimethoxyphenyl)-2-(4-nitrophenoxy)propane-1,3-diolDTXSID4010022551,3-Propanediol, 1-(3,4-dimethoxyphenyl)-2-(4-nitrophenoxy)-
Database identifiers
- CAS
81826-15-5- PubChem CID
- 54785
- DTXSID
DTXSID401002255- Nikkaji
- J1.592.228A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 408
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Compound notes
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