2-amino-4-{2-[(4-chlorobenzyl)oxy]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
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Basic information
- CAS
309927-13-7- Standard SMILES
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1OCc1ccc(Cl)cc1- InChIKey
SRJMWZYCZZCPOM-UHFFFAOYSA-N- Molecular formula
- C25H23ClN2O3
- Average molar mass
- 434.9 g/mol
- Monoisotopic mass
- 434.1397203
Names & identifiers
- Preferred name
- 2-amino-4-{2-[(4-chlorobenzyl)oxy]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
- IUPAC
- 2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
- English name
- 2-amino-4-{2-[(4-chlorobenzyl)oxy]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
- Molecular formula
- C25H23ClN2O3
- Molecular weight
- 434.91
Names & synonyms
2-amino-4-{2-[(4-chlorobenzyl)oxy]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrileChemDiv1_0038622-amino-4-(2-((4-chlorobenzyl)oxy)phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrileOprea1_138039HMS597P12CCG-16738STK871829AKOS0016151772-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrileST51062016AK-777/12226059SR-01000434827
Show more names
4H-1-Benzopyran-3-carbonitrile, 2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-
SR-01000434827-12-amino-4-{2-[(4-chlorophenyl)methoxy]phenyl}-7,7-dimethyl-5-oxo-4H-6,7,8-trih ydrochromene-3-carbonitrile
Properties
Computed structural propertiesFilling in
- XLogP
- 4.9
- Topological polar surface area
- 85.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 829
Physicochemical properties
- Boiling point
- 648.8 · 648.8±55.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 3.29 · 3.29±0.60(Predicted)
Related reactions
0 records
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Compound notes
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