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

C35H18F8N2O6 — CID 21475602

IUPAC1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)C=CC5=O)cc4)c(F)c3)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C35H18F8N2O6/c36-25-17-19(1-11-27(25)50-23-7-3-21(4-8-23)44-29(46)13-14-30(44)47)33(34(38,39)40,35(41,42)43)20-2-12-28(26(37)18-20)51-24-9-5-22(6-10-24)45-31(48)15-16-32(45)49/h1-18H
InChIKeyGJDBRLZOJFYXCR-UHFFFAOYSA-N
MW714.52 g/mol
LogP7.82
Rot. Bonds8

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

1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 21475602) has the molecular formula C35H18F8N2O6 and a molecular weight of 714.52 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione
PubChem CID21475602
Molecular FormulaC35H18F8N2O6
Molecular Weight714.52 g/mol
Exact Mass714.10
IUPAC Name1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)C=CC5=O)cc4)c(F)c3)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C35H18F8N2O6/c36-25-17-19(1-11-27(25)50-23-7-3-21(4-8-23)44-29(46)13-14-30(44)47)33(34(38,39)40,35(41,42)43)20-2-12-28(26(37)18-20)51-24-9-5-22(6-10-24)45-31(48)15-16-32(45)49/h1-18H
InChIKeyGJDBRLZOJFYXCR-UHFFFAOYSA-N
XLogP7.82
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.52
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione (CID 21475602) is 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)C=CC5=O)cc4)c(F)c3)(C(F)(F)F)C(F)(F)F)cc2F)cc1.
What is the InChIKey of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is GJDBRLZOJFYXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18F8N2O6/c36-25-17-19(1-11-27(25)50-23-7-3-21(4-8-23)44-29(46)13-14-30(44)47)33(34(38,39)40,35(41,42)43)20-2-12-28(26(37)18-20)51-24-9-5-22(6-10-24)45-31(48)15-16-32(45)49/h1-18H.
What are the key properties of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione?
1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 714.52 g/mol, XLogP of 7.82, 8 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)phenoxy]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 21475602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).