Lumefantrine

C₃₀H₃₂Cl₃NO — CID 6437380

About Lumefantrine

Lumefantrine (PubChem CID 6437380) has the molecular formula C₃₀H₃₂Cl₃NO and a molecular weight of 528.95 g/mol. Its IUPAC name is 2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol.

Molecular Properties

• Compound Name: Lumefantrine
• PubChem CID: 6437380
• Molecular Formula: C₃₀H₃₂Cl₃NO
• Molecular Weight: 528.95 g/mol
• Exact Mass: 527.15
• IUPAC Name: 2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
• SMILES: CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
• InChI: InChI=1S/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-
• InChIKey: DYLGFOYVTXJFJP-MYYYXRDXSA-N
• XLogP: 9.15
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.95
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Lumefantrine?

The IUPAC name of Lumefantrine (CID 6437380) is 2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol.

What is the SMILES notation for Lumefantrine?

The canonical SMILES for Lumefantrine is CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.

What is the InChIKey of Lumefantrine?

The InChIKey is DYLGFOYVTXJFJP-MYYYXRDXSA-N. The full InChI is InChI=1S/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-.

What are the key properties of Lumefantrine?

Lumefantrine has a molecular weight of 528.95 g/mol, XLogP of 9.15, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Lumefantrine is sourced from PubChem (CID 6437380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6437380 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1617 — approved-drug record (CC BY-SA 4.0)

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