6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione

C25H24Cl2F3NO5 — CID 123758247

About 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione

6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione (PubChem CID 123758247) has the molecular formula C25H24Cl2F3NO5 and a molecular weight of 546.37 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione.

Molecular Properties

• Compound Name: 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
• PubChem CID: 123758247
• Molecular Formula: C25H24Cl2F3NO5
• Molecular Weight: 546.37 g/mol
• Exact Mass: 545.10
• IUPAC Name: 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
• SMILES: CCC(CC(O)(O)C(F)(F)F)N1C(=O)C2(CC(=O)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H24Cl2F3NO5/c1-2-18(11-24(34,35)25(28,29)30)31-21(14-6-8-16(26)9-7-14)19(15-4-3-5-17(27)10-15)12-23(22(31)33)13-20(32)36-23/h3-10,18-19,21,34-35H,2,11-13H2,1H3
• InChIKey: GVSFKNYTGIUBTJ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.37
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?

The IUPAC name of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione (CID 123758247) is 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione.

What is the SMILES notation for 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?

The canonical SMILES for 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione is CCC(CC(O)(O)C(F)(F)F)N1C(=O)C2(CC(=O)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?

The InChIKey is GVSFKNYTGIUBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F3NO5/c1-2-18(11-24(34,35)25(28,29)30)31-21(14-6-8-16(26)9-7-14)19(15-4-3-5-17(27)10-15)12-23(22(31)33)13-20(32)36-23/h3-10,18-19,21,34-35H,2,11-13H2,1H3.

What are the key properties of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?

6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione has a molecular weight of 546.37 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione is sourced from PubChem (CID 123758247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).