5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione

C16H4F17NO3 — CID 24970593

About 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione

5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione (PubChem CID 24970593) has the molecular formula C16H4F17NO3 and a molecular weight of 581.18 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione
• PubChem CID: 24970593
• Molecular Formula: C16H4F17NO3
• Molecular Weight: 581.18 g/mol
• Exact Mass: 580.99
• IUPAC Name: 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione
• SMILES: O=C1c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2C(=O)N1O
• InChI: InChI=1S/C16H4F17NO3/c17-9(18,4-1-2-5-6(3-4)8(36)34(37)7(5)35)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-3,37H
• InChIKey: UGXFGBSLQOWQDG-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.18
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione?

The IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione (CID 24970593) is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione.

What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione?

The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione is O=C1c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2C(=O)N1O.

What is the InChIKey of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione?

The InChIKey is UGXFGBSLQOWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F17NO3/c17-9(18,4-1-2-5-6(3-4)8(36)34(37)7(5)35)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-3,37H.

What are the key properties of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione?

5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione has a molecular weight of 581.18 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyisoindole-1,3-dione is sourced from PubChem (CID 24970593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).