Basic information
- CAS
445237-46-7- Standard SMILES
COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1cccc(Br)c1- InChIKey
SBGCSRPNKVLUTR-UHFFFAOYSA-N- Molecular formula
- C26H25BrN2O4
- Average molar mass
- 509.4 g/mol
- Monoisotopic mass
- 508.09977
Names & identifiers
- Preferred name
- 2-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
- IUPAC
- 2-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
- English name
- 2-amino-4-{3-[(3-bromophenoxy)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
- Molecular formula
- C26H25BrN2O4
- Molecular weight
- 509.39
Names & synonyms
2-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile2-amino-4-{3-[(3-bromophenoxy)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrileAK-968/41024581STK961542AKOS003795989ST50725109445237-46-74H-1-Benzopyran-3-carbonitrile, 2-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-
Database identifiers
- CAS
445237-46-7- PubChem CID
- 4577368
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 886
Physicochemical properties
- Boiling point
- 684.6 · 684.6±55.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 3.28 · 3.28±0.60(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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