1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione

C41H16F22N2O6 — CID 21475612

IUPAC1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)C=CC5=O)c(C(F)(F)C(F)(F)C(F)(F)F)c4)c(F)c3)(C(F)(F)F)C(F)(F)F)cc2F)cc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C41H16F22N2O6/c42-23-13-17(1-7-27(23)70-19-3-5-25(64-29(66)9-10-30(64)67)21(15-19)34(44,45)36(48,49)40(58,59)60)33(38(52,53)54,39(55,56)57)18-2-8-28(24(43)14-18)71-20-4-6-26(65-31(68)11-12-32(65)69)22(16-20)35(46,47)37(50,51)41(61,62)63/h1-16H
InChIKeyOMQVCPKWTKEUDG-UHFFFAOYSA-N
MW1050.54 g/mol
LogP12.40
Rot. Bonds12

About 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione

1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione (PubChem CID 21475612) has the molecular formula C41H16F22N2O6 and a molecular weight of 1050.54 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione
PubChem CID21475612
Molecular FormulaC41H16F22N2O6
Molecular Weight1050.54 g/mol
Exact Mass1050.07
IUPAC Name1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)C=CC5=O)c(C(F)(F)C(F)(F)C(F)(F)F)c4)c(F)c3)(C(F)(F)F)C(F)(F)F)cc2F)cc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C41H16F22N2O6/c42-23-13-17(1-7-27(23)70-19-3-5-25(64-29(66)9-10-30(64)67)21(15-19)34(44,45)36(48,49)40(58,59)60)33(38(52,53)54,39(55,56)57)18-2-8-28(24(43)14-18)71-20-4-6-26(65-31(68)11-12-32(65)69)22(16-20)35(46,47)37(50,51)41(61,62)63/h1-16H
InChIKeyOMQVCPKWTKEUDG-UHFFFAOYSA-N
XLogP12.40
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.54
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione (CID 21475612) is 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)C=CC5=O)c(C(F)(F)C(F)(F)C(F)(F)F)c4)c(F)c3)(C(F)(F)F)C(F)(F)F)cc2F)cc1C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione?
The InChIKey is OMQVCPKWTKEUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H16F22N2O6/c42-23-13-17(1-7-27(23)70-19-3-5-25(64-29(66)9-10-30(64)67)21(15-19)34(44,45)36(48,49)40(58,59)60)33(38(52,53)54,39(55,56)57)18-2-8-28(24(43)14-18)71-20-4-6-26(65-31(68)11-12-32(65)69)22(16-20)35(46,47)37(50,51)41(61,62)63/h1-16H.
What are the key properties of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione?
1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione has a molecular weight of 1050.54 g/mol, XLogP of 12.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]-2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 21475612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).