2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid

C37H15F17N2O9 — CID 173386052

About 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid

2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid (PubChem CID 173386052) has the molecular formula C37H15F17N2O9 and a molecular weight of 954.50 g/mol. Its IUPAC name is 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid
• PubChem CID: 173386052
• Molecular Formula: C37H15F17N2O9
• Molecular Weight: 954.50 g/mol
• Exact Mass: 954.05
• IUPAC Name: 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1cc(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)c(-c2ccc(N3C(=O)C=CC3=O)cc2)c(C(=O)O)c1-c1ccc(N2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C37H15F17N2O9/c38-27(31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54)28(39)65-19-13-18(29(61)62)24(14-1-5-16(6-2-14)55-20(57)9-10-21(55)58)26(30(63)64)25(19)15-3-7-17(8-4-15)56-22(59)11-12-23(56)60/h1-13H,(H,61,62)(H,63,64)
• InChIKey: QMDWFCSBGZVITP-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 158.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.50
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid?

The IUPAC name of 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid (CID 173386052) is 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid?

The canonical SMILES for 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(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)c(-c2ccc(N3C(=O)C=CC3=O)cc2)c(C(=O)O)c1-c1ccc(N2C(=O)C=CC2=O)cc1.

What is the InChIKey of 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid?

The InChIKey is QMDWFCSBGZVITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H15F17N2O9/c38-27(31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54)28(39)65-19-13-18(29(61)62)24(14-1-5-16(6-2-14)55-20(57)9-10-21(55)58)26(30(63)64)25(19)15-3-7-17(8-4-15)56-22(59)11-12-23(56)60/h1-13H,(H,61,62)(H,63,64).

What are the key properties of 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid?

2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid has a molecular weight of 954.50 g/mol, XLogP of 9.14, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 173386052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).