Basic information
- CAS
354994-37-9- Standard SMILES
COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(F)cc1F- InChIKey
JMVGNLHDBAAQKB-UHFFFAOYSA-N- Molecular formula
- C24H20F2N2O4
- Average molar mass
- 438.4 g/mol
- Monoisotopic mass
- 438.13911345
Names & identifiers
- Preferred name
- 2-Amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
- IUPAC
- 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
- English name
- 2-amino-4-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
- Molecular formula
- C24H20F2N2O4
- Molecular weight
- 438.42
Names & synonyms
2-amino-4-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrileST006816AK-968/120230202-amino-4-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-5-oxo-4H-6,7,8-tri hydrochromene-3-carbonitrile4H-1-Benzopyran-3-carbonitrile, 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydro-5-oxo-
Database identifiers
- CAS
354994-37-9- PubChem CID
- 3967822
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 848
Physicochemical properties
- Boiling point
- 673.9 · 673.9±55.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 3.27 · 3.27±0.40(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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