Basic information
- CAS
72050-79-4- Standard SMILES
COc1cc(C(=O)OC(c2ccc(O)cc2)C(C)NCCCCO)cc(OC)c1OC- InChIKey
ADMLIHRZBCNHNR-UHFFFAOYSA-N- Molecular formula
- C23H31NO7
- Average molar mass
- 433.5 g/mol
- Monoisotopic mass
- 433.21005233
Names & identifiers
- Preferred name
- Benzyl alcohol, 4-hydroxy-alpha-(1-(N-(4-hydroxybutyl)amino)ethyl)-, 3,4,5-trimethoxybenzoate (ester)
- IUPAC
- [2-(4-hydroxybutylamino)-1-(4-hydroxyphenyl)propyl] 3,4,5-trimethoxybenzoate
- English name
- 4-[[2-Hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]amino]butyl=3,4,5-trimethoxybenzoate
- Molecular formula
- C23H31NO7
- Molecular weight
- 433.49
Names & synonyms
BRN 279290972050-79-44-Hydroxy-alpha-(1-(N-(4-hydroxybutyl)amino)ethyl)benzyl alcohol 3,4,5-trimethoxybenzoateBenzoic acid, 3,4,5-trimethoxy-, 4-(beta,4-dihydroxy-alpha-methylphenethylamino)butyl esterBenzyl alcohol, 4-hydroxy-alpha-(1-(N-(4-hydroxybutyl)amino)ethyl)-, 3,4,5-trimethoxybenzoate (ester)RefChem:328555DTXSID609927752-[(4-Hydroxybutyl)amino]-1-(4-hydroxyphenyl)propyl 3,4,5-trimethoxybenzoate4-[[2-Hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]amino]butyl=3,4,5-trimethoxybenzoateN--2-hydroxy-1-methyl-2--aethylaminBenzoic acid, 3,4,5-trimethoxy-, 4-[[2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]amino]butyl ester
Database identifiers
- CAS
72050-79-4- PubChem CID
- 51540
- DTXSID
DTXSID60992775
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 13
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 498
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…