Chlorambucil-arachidonic acid conjugate
Basic information
- CAS
130676-89-0- Standard SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCOC(=O)CCCc1ccc(N(CCCl)CCCl)cc1- InChIKey
VUFNLQXQSDUXKB-DOFZRALJSA-N- Molecular formula
- C36H53Cl2NO4
- Average molar mass
- 634.7 g/mol
- Monoisotopic mass
- 633.3351646
Names & identifiers
- Preferred name
- Chlorambucil-arachidonic acid conjugate
- IUPAC
- 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
- English name
- chlorambucil-arachidonic acid conjugate
- Molecular formula
- C36H53Cl2NO4
- Molecular weight
- 634.72
Names & synonyms
Chlorambucil-arachidonic acid conjugateCAAC130676-89-0RefChem:1252622-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoateBenzenebutanoic acid, 4-(bis(2-chloroethyl)amino)-, 2-((1-oxo-5,8,11,14-eicosatetraenyl)oxy)ethyl ester, (all-Z)-Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-, 2-[(1-oxo-5,8,11,14-eicosatetraenyl)oxy]ethyl ester, (all-Z)- (9CI)
Database identifiers
- CAS
130676-89-0- PubChem CID
- 6436397
Properties
Computed structural properties
- XLogP
- 10.1
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 28
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 797
Physicochemical properties
- Boiling point
- 691.858 · 691.858±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.069 · 1.069±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.655 · 4.655±0.50(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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