4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-
Basic information
- CAS
86616-87-7- Standard SMILES
CN(C)CCOC(=O)[C@H]1Oc2ccc(Cl)cc2[C@](C)(c2ccccc2)O1.Cl- InChIKey
HDGGGEIOTGKXNM-FKLPMGAJSA-N- Molecular formula
- C20H23Cl2NO4
- Average molar mass
- 412.3 g/mol
- Monoisotopic mass
- 411.1004136
Names & identifiers
- Preferred name
- 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-
- IUPAC
- 2-(dimethylamino)ethyl (2S,4S)-6-chloro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate;hydrochloride
Names & synonyms
4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-86616-87-7DTXSID60235699RefChem:297003DTXCID401581902-(Dimethylamino)ethyl (2S,4S)-6-chloro-4-methyl-4-phenyl-2H,4H-1,3-benzodioxine-2-carboxylate--hydrogen chloride (1/1)
Database identifiers
- CAS
86616-87-7- PubChem CID
- 3070544
- DTXSID
DTXSID60235699
Properties
Computed structural properties
- Topological polar surface area
- 48 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 482
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Compound notes
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