chempirical

Lumefantrine

C30H32Cl3NOCAS 82186-77-4528.94 g/mol

Open in Covalent MOL file
NOHClClCl
AlcoholAlkeneAryl halideTertiary amine

Properties

Molecular formula
C30H32Cl3NO
Molar mass
528.94 g/mol
Exact mass
527.1549 Da
logP
9.15Crippen estimate
Polar surface area
23.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
10
Double bonds
ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
82186-77-4
SMILES
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
InChIKey
DYLGFOYVTXJFJP-MYYYXRDXNA-N
InChI
InChI=1/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 9H-Fluorene-4-methanol, 2,7-dichloro-9-[(4-chlorophenyl)methylene]-α-[(dibutylamino)methyl]-, (9Z)-
  • 9H-Fluorene-4-methanol, 2,7-dichloro-9-[(4-chlorophenyl)methylene]-α-[(dibutylamino)methyl]-, (Z)-
  • (9Z)-2,7-Dichloro-9-[(4-chlorophenyl)methylene]-α-[(dibutylamino)methyl]-9H-fluorene-4-methanol
  • Benflumelol
  • Benflumetol
  • Dl-Benflumelol
  • 2-Dibutylamino-1-[2,7-dichloro-9-[1-(4-chlorophenyl)meth-(Z)-ylidene]-9H-fluoren-4-yl]ethanol

Work with Lumefantrine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,7-Dichloro-α-[(dibutylamino)methyl]-9H-fluorene-4-methanol69759-61-162 % similar (±)-Halofantrine hydrochloride36167-63-234 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook