Basic information
- CAS
18729-37-8- Standard SMILES
COc1ccccc1OCC(COC(=O)c1cccnc1)OC(=O)c1cccnc1- InChIKey
KMOVXPOORWLEPL-UHFFFAOYSA-N- Molecular formula
- C22H20N2O6
- Average molar mass
- 408.4 g/mol
- Monoisotopic mass
- 408.13213636
Names & identifiers
- Preferred name
- Nicotinic acid, ((o-methoxyphenoxy)methyl)ethylene ester
- IUPAC
- [3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
Names & synonyms
18729-37-8NICOTINIC ACID, ((o-METHOXYPHENOXY)METHYL)ETHYLENE ESTERRefChem:10923863-(o-Methoxyphenoxy)-1,2-propanediol dinicotinateDTXSID009401993-(2-methoxyphenoxy)propane-1,2-diyl dipyridine-3-carboxylate
Database identifiers
- CAS
18729-37-8- PubChem CID
- 29237
- DTXSID
DTXSID00940199
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 96.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 546
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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