Basic information
- CAS
124733-03-5- Standard SMILES
CC1=C(C(=O)OCCC(C)C)C(c2ccccc2OC(F)F)C2=C(COC2=O)N1- InChIKey
IWXMRQFVUAGHOS-UHFFFAOYSA-N- Molecular formula
- C21H23F2NO5
- Average molar mass
- 407.4 g/mol
- Monoisotopic mass
- 407.15442916
Names & identifiers
- Preferred name
- Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, 3-methylbutyl ester
- IUPAC
- 3-methylbutyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
- English name
- Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluo romethoxy)phenyl)-2-methyl-5-oxo-, 3-methylbutyl ester
- Molecular formula
- C21H23F2NO5
- Molecular weight
- 407.41
Names & synonyms
124733-03-5Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, 3-methylbutyl esterRefChem:3459583-methylbutyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylateDTXSID809249173-Methylbutyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylateFuro[3,4-b]pyridine-3-carboxylic acid, 4-[2-(difluoromethoxy)phenyl]-1,4,5,7-tetrahydro-2-methyl-5-oxo-, 3-methylbutyl esterFuro(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluo romethoxy)phenyl)-2-methyl-5-oxo-, 3-methylbutyl ester
Database identifiers
- CAS
124733-03-5- PubChem CID
- 3079232
- DTXSID
DTXSID80924917
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 73.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 716
Physicochemical properties
- Boiling point
- 536.1 · 536.1±50.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- -1.26 · -1.26±0.70(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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