1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione

C36H20F8N2O6 — CID 19774351

IUPAC1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3ccc(Oc4ccc(N5C(=O)C=CC5=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H20F8N2O6/c37-33(38,21-1-9-25(10-2-21)51-27-13-5-23(6-14-27)45-29(47)17-18-30(45)48)35(41,42)36(43,44)34(39,40)22-3-11-26(12-4-22)52-28-15-7-24(8-16-28)46-31(49)19-20-32(46)50/h1-20H
InChIKeyBRELRFGDNYZMST-UHFFFAOYSA-N
MW728.55 g/mol
LogP8.28
Rot. Bonds11

About 1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione

1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 19774351) has the molecular formula C36H20F8N2O6 and a molecular weight of 728.55 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione
PubChem CID19774351
Molecular FormulaC36H20F8N2O6
Molecular Weight728.55 g/mol
Exact Mass728.12
IUPAC Name1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3ccc(Oc4ccc(N5C(=O)C=CC5=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H20F8N2O6/c37-33(38,21-1-9-25(10-2-21)51-27-13-5-23(6-14-27)45-29(47)17-18-30(45)48)35(41,42)36(43,44)34(39,40)22-3-11-26(12-4-22)52-28-15-7-24(8-16-28)46-31(49)19-20-32(46)50/h1-20H
InChIKeyBRELRFGDNYZMST-UHFFFAOYSA-N
XLogP8.28
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.55
LogP ≤ 58.28
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-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione (CID 19774351) is 1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3ccc(Oc4ccc(N5C(=O)C=CC5=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is BRELRFGDNYZMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F8N2O6/c37-33(38,21-1-9-25(10-2-21)51-27-13-5-23(6-14-27)45-29(47)17-18-30(45)48)35(41,42)36(43,44)34(39,40)22-3-11-26(12-4-22)52-28-15-7-24(8-16-28)46-31(49)19-20-32(46)50/h1-20H.
What are the key properties of 1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione?
1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 728.55 g/mol, XLogP of 8.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 19774351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).