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

C35H20F6N2O6 — CID 19774364

IUPAC1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccccc1Oc1ccc(C(c2ccc(Oc3ccccc3N3C(=O)C=CC3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C35H20F6N2O6/c36-34(37,38)33(35(39,40)41,21-9-13-23(14-10-21)48-27-7-3-1-5-25(27)42-29(44)17-18-30(42)45)22-11-15-24(16-12-22)49-28-8-4-2-6-26(28)43-31(46)19-20-32(43)47/h1-20H
InChIKeyZBZFFUUKFBRIGK-UHFFFAOYSA-N
MW678.54 g/mol
LogP7.54
Rot. Bonds8

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

1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 19774364) has the molecular formula C35H20F6N2O6 and a molecular weight of 678.54 g/mol. Its IUPAC name is 1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
PubChem CID19774364
Molecular FormulaC35H20F6N2O6
Molecular Weight678.54 g/mol
Exact Mass678.12
IUPAC Name1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccccc1Oc1ccc(C(c2ccc(Oc3ccccc3N3C(=O)C=CC3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C35H20F6N2O6/c36-34(37,38)33(35(39,40)41,21-9-13-23(14-10-21)48-27-7-3-1-5-25(27)42-29(44)17-18-30(42)45)22-11-15-24(16-12-22)49-28-8-4-2-6-26(28)43-31(46)19-20-32(43)47/h1-20H
InChIKeyZBZFFUUKFBRIGK-UHFFFAOYSA-N
XLogP7.54
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.54
LogP ≤ 57.54
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-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione (CID 19774364) is 1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccccc1Oc1ccc(C(c2ccc(Oc3ccccc3N3C(=O)C=CC3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is ZBZFFUUKFBRIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F6N2O6/c36-34(37,38)33(35(39,40)41,21-9-13-23(14-10-21)48-27-7-3-1-5-25(27)42-29(44)17-18-30(42)45)22-11-15-24(16-12-22)49-28-8-4-2-6-26(28)43-31(46)19-20-32(43)47/h1-20H.
What are the key properties of 1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?
1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 678.54 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 19774364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).