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Molecule
Lumefantrine
CAS: 82186-77-4 · C30H32Cl3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82186-77-4
- Molecular Formula
- C30H32Cl3NO
- Molecular Mass
- 528.95 g/mol
Identifiers
CAS Registry Number
82186-77-4
SMILES
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
InChI Key
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-
Names and Synonyms
- Lumefantrine Synonym
- 9H-Fluorene-4-methanol, 2,7-dichloro-9-[(4-chlorophenyl)methylene]-α-[(dibutylamino)methyl]-, (9Z)- Synonym
- 9H-Fluorene-4-methanol, 2,7-dichloro-9-[(4-chlorophenyl)methylene]-α-[(dibutylamino)methyl]-, (Z)- Synonym
- (9Z)-2,7-Dichloro-9-[(4-chlorophenyl)methylene]-α-[(dibutylamino)methyl]-9H-fluorene-4-methanol Synonym
- Benflumelol Synonym
- Benflumetol Synonym
- dl-Benflumelol Synonym
- Lumefantrine Synonym
- 2-Dibutylamino-1-[2,7-dichloro-9-[1-(4-chlorophenyl)meth-(Z)-ylidene]-9H-fluoren-4-yl]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.95 g/mol | CAS Common Chemistry |
| 528.9510000000001 g/mol | RDKit | |
| 528.951 g/mol | RDKit | |
| 528.942 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)C=C2C=3C=C(Cl)C=CC3C4=C2C=C(Cl)C=C4C(O)CN(CCCC)CCCC | CAS Common Chemistry |
| 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- | CAS Common Chemistry |
| InChI Key | InChIKey=DYLGFOYVTXJFJP-MYYYXRDXNA-N | CAS Common Chemistry |
| Name | Lumefantrine | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 9.151699999999998 | RDKit |
| 9.1517 | RDKit | |
| 8.45 | chempirical lib | |
| Molar Refractivity | 151.53879999999978 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 527.154947684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 528.95 g/mol. Edit any field — others recompute live.
