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-dicarboxylate

C37H15F17N2O9 — CID 88596392

IUPACbis[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-dicarboxylate
SMILESO=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)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)cc(C(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)c1
InChIInChI=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)63-22-14-16(29(61)64-20-5-1-18(2-6-20)55-23(57)9-10-24(55)58)13-17(15-22)30(62)65-21-7-3-19(4-8-21)56-25(59)11-12-26(56)60/h1-15H
InChIKeyUNWKYRNHBCHXGD-UHFFFAOYSA-N
MW954.50 g/mol
LogP8.84
Rot. Bonds14

About 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-dicarboxylate

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-dicarboxylate (PubChem CID 88596392) has the molecular formula C37H15F17N2O9 and a molecular weight of 954.50 g/mol. Its IUPAC name is 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-dicarboxylate.

Molecular Properties

Compound Namebis[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-dicarboxylate
PubChem CID88596392
Molecular FormulaC37H15F17N2O9
Molecular Weight954.50 g/mol
Exact Mass954.05
IUPAC Namebis[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-dicarboxylate
SMILESO=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)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)cc(C(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)c1
InChIInChI=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)63-22-14-16(29(61)64-20-5-1-18(2-6-20)55-23(57)9-10-24(55)58)13-17(15-22)30(62)65-21-7-3-19(4-8-21)56-25(59)11-12-26(56)60/h1-15H
InChIKeyUNWKYRNHBCHXGD-UHFFFAOYSA-N
XLogP8.84
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.50
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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-dicarboxylate?
The IUPAC name of 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-dicarboxylate (CID 88596392) is 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-dicarboxylate.
What is the SMILES notation for 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-dicarboxylate?
The canonical SMILES for 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-dicarboxylate is O=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)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)cc(C(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)c1.
What is the InChIKey of 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-dicarboxylate?
The InChIKey is UNWKYRNHBCHXGD-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)63-22-14-16(29(61)64-20-5-1-18(2-6-20)55-23(57)9-10-24(55)58)13-17(15-22)30(62)65-21-7-3-19(4-8-21)56-25(59)11-12-26(56)60/h1-15H.
What are the key properties of 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-dicarboxylate?
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-dicarboxylate has a molecular weight of 954.50 g/mol, XLogP of 8.84, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-dicarboxylate is sourced from PubChem (CID 88596392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).