6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione

C27H39F2NO6 — CID 157230312

About 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione

6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione (PubChem CID 157230312) has the molecular formula C27H39F2NO6 and a molecular weight of 511.61 g/mol. Its IUPAC name is 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione.

Molecular Properties

• Compound Name: 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione
• PubChem CID: 157230312
• Molecular Formula: C27H39F2NO6
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.27
• IUPAC Name: 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione
• SMILES: CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)c(CCC(CF)CF)cc(N(C)C)c2C1
• InChI: InChI=1S/C27H39F2NO6/c1-16(33)8-24(34)22(15-32)19(6-7-31)9-18-10-21-23(30(2)3)12-20(5-4-17(13-28)14-29)27(36)26(21)25(35)11-18/h12,17-19,22,31-32,36H,4-11,13-15H2,1-3H3
• InChIKey: FFUJRRVDZVEMBP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 115.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?

The IUPAC name of 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione (CID 157230312) is 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione.

What is the SMILES notation for 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?

The canonical SMILES for 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione is CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)c(CCC(CF)CF)cc(N(C)C)c2C1.

What is the InChIKey of 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?

The InChIKey is FFUJRRVDZVEMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F2NO6/c1-16(33)8-24(34)22(15-32)19(6-7-31)9-18-10-21-23(30(2)3)12-20(5-4-17(13-28)14-29)27(36)26(21)25(35)11-18/h12,17-19,22,31-32,36H,4-11,13-15H2,1-3H3.

What are the key properties of 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?

6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione has a molecular weight of 511.61 g/mol, XLogP of 3.24, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione is sourced from PubChem (CID 157230312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).