Basic information
- CAS
13004-41-6- Standard SMILES
COc1ccc(-c2c(C)oc3c(OCCN(C)C)cccc3c2=O)cc1- InChIKey
LPZXQSDBCDRHEO-UHFFFAOYSA-N- Molecular formula
- C21H23NO4
- Average molar mass
- 353.4 g/mol
- Monoisotopic mass
- 353.16270821
Names & identifiers
- Preferred name
- Isoflavone, 7-(2-(dimethylamino)ethoxy)-4'-methoxy-2-methyl-
- IUPAC
- 8-[2-(dimethylamino)ethoxy]-3-(4-methoxyphenyl)-2-methylchromen-4-one
- English name
- 7-(2-Dimethylaminoethoxy)-4'-methoxy-2-methylisoflavone
- Molecular formula
- C21H23NO4
- Molecular weight
- 353.41
Names & synonyms
13004-41-6ISOFLAVONE, 7-(2-(DIMETHYLAMINO)ETHOXY)-4'-METHOXY-2-METHYL-BRN 12622598-[2-(dimethylamino)ethoxy]-3-(4-methoxyphenyl)-2-methylchromen-4-one7-(2-(Dimethylamino)ethoxy)-4'-methoxy-2-methylisoflavoneDTXSID401563187-(2-Dimethylaminoethoxy)-4'-methoxy-2-methylisoflavone8-[2-(Dimethylamino)ethoxy]-3-(4-methoxyphenyl)-2-methyl-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 7-[2-(dimethylamino)ethoxy]-3-(4-methoxyphenyl)-2-methyl-
Database identifiers
- CAS
13004-41-6- PubChem CID
- 25585
- DTXSID
DTXSID40156318
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 48 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 522
Physicochemical properties
- Boiling point
- 506.6 · 506.6±50.0 °C(Predicted)
- Density
- 1.17 · 1.170±0.06 g/cm3(Predicted)
- pka
- 8.53 · 8.53±0.28(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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