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

C28H14F6N2O6 — CID 141170020

IUPAC1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Oc2ccc(Oc3ccc(N4C(=O)C=CC4=O)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C28H14F6N2O6/c29-27(30,31)25-19(41-17-5-1-15(2-6-17)35-21(37)11-12-22(35)38)9-10-20(26(25)28(32,33)34)42-18-7-3-16(4-8-18)36-23(39)13-14-24(36)40/h1-14H
InChIKeyVOEASWKOZBKNBG-UHFFFAOYSA-N
MW588.42 g/mol
LogP6.17
Rot. Bonds6

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

1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 141170020) has the molecular formula C28H14F6N2O6 and a molecular weight of 588.42 g/mol. Its IUPAC name is 1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione
PubChem CID141170020
Molecular FormulaC28H14F6N2O6
Molecular Weight588.42 g/mol
Exact Mass588.08
IUPAC Name1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Oc2ccc(Oc3ccc(N4C(=O)C=CC4=O)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C28H14F6N2O6/c29-27(30,31)25-19(41-17-5-1-15(2-6-17)35-21(37)11-12-22(35)38)9-10-20(26(25)28(32,33)34)42-18-7-3-16(4-8-18)36-23(39)13-14-24(36)40/h1-14H
InChIKeyVOEASWKOZBKNBG-UHFFFAOYSA-N
XLogP6.17
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.42
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2,5-dioxopyrrol-1-yl)-4-[2-[3-(2,5-dioxopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
CID 141170010
1-[4-[4-[1,1-bis[4-[4-(2,5-dioxopyrrol-1-yl)-2-(trifluoromethyl)phenoxy]phenyl]ethyl]phenoxy]-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 102282521
1-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]phenoxy]phenyl]pyrrole-2,5-dione
CID 19737566
1-[4-[4-[2-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
CID 18995304
1-[4-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenoxy]phenyl]pyrrole-2,5-dione
CID 22079278
4-[4-(4-aminophenoxy)-2,3-bis(trifluoromethyl)phenoxy]aniline
CID 141170037
bis(1-[4-(4-hydroxyphenoxy)phenyl]pyrrole-2,5-dione);propane
CID 158451070
2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 15248747
1-[4-[2-bromo-4-[2-[3-bromo-4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;1-[4-[2-chloro-4-[2-[3-chloro-4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
CID 159908946
1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
CID 177130091
2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 167356447
1-[4-[[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
CID 163499593

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione (CID 141170020) is 1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(Oc2ccc(Oc3ccc(N4C(=O)C=CC4=O)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is VOEASWKOZBKNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F6N2O6/c29-27(30,31)25-19(41-17-5-1-15(2-6-17)35-21(37)11-12-22(35)38)9-10-20(26(25)28(32,33)34)42-18-7-3-16(4-8-18)36-23(39)13-14-24(36)40/h1-14H.
What are the key properties of 1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione?
1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 588.42 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 141170020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).