1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione

C24H9F17N2O6 — CID 139795206

About 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione

1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione (PubChem CID 139795206) has the molecular formula C24H9F17N2O6 and a molecular weight of 744.31 g/mol. Its IUPAC name is 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione
• PubChem CID: 139795206
• Molecular Formula: C24H9F17N2O6
• Molecular Weight: 744.31 g/mol
• Exact Mass: 744.02
• IUPAC Name: 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione
• SMILES: COc1c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(N2C(=O)C=CC2=O)cc1N1C(=O)C=CC1=O
• InChI: InChI=1S/C24H9F17N2O6/c1-48-15-9(43-13(46)4-5-14(43)47)6-8(42-11(44)2-3-12(42)45)7-10(15)49-17(26)16(25)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h2-7H,1H3
• InChIKey: GDOUAAGMLLDGKM-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.31
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione (CID 139795206) is 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione is COc1c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(N2C(=O)C=CC2=O)cc1N1C(=O)C=CC1=O.

What is the InChIKey of 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione?

The InChIKey is GDOUAAGMLLDGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H9F17N2O6/c1-48-15-9(43-13(46)4-5-14(43)47)6-8(42-11(44)2-3-12(42)45)7-10(15)49-17(26)16(25)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h2-7H,1H3.

What are the key properties of 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione?

1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione has a molecular weight of 744.31 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,5-dioxopyrrol-1-yl)-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-methoxyphenyl]pyrrole-2,5-dione is sourced from PubChem (CID 139795206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).