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

C53H30F9N3O9 — CID 102282521

IUPAC1-[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
SMILESCC(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2C(F)(F)F)cc1)(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2C(F)(F)F)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C53H30F9N3O9/c1-50(29-2-11-35(12-3-29)72-41-17-8-32(26-38(41)51(54,55)56)63-44(66)20-21-45(63)67,30-4-13-36(14-5-30)73-42-18-9-33(27-39(42)52(57,58)59)64-46(68)22-23-47(64)69)31-6-15-37(16-7-31)74-43-19-10-34(28-40(43)53(60,61)62)65-48(70)24-25-49(65)71/h2-28H,1H3
InChIKeyMCSPUMCCBJSRKX-UHFFFAOYSA-N
MW1023.82 g/mol
LogP11.76
Rot. Bonds12

About 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

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 (PubChem CID 102282521) has the molecular formula C53H30F9N3O9 and a molecular weight of 1023.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID102282521
Molecular FormulaC53H30F9N3O9
Molecular Weight1023.82 g/mol
Exact Mass1023.18
IUPAC Name1-[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
SMILESCC(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2C(F)(F)F)cc1)(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2C(F)(F)F)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C53H30F9N3O9/c1-50(29-2-11-35(12-3-29)72-41-17-8-32(26-38(41)51(54,55)56)63-44(66)20-21-45(63)67,30-4-13-36(14-5-30)73-42-18-9-33(27-39(42)52(57,58)59)64-46(68)22-23-47(64)69)31-6-15-37(16-7-31)74-43-19-10-34(28-40(43)53(60,61)62)65-48(70)24-25-49(65)71/h2-28H,1H3
InChIKeyMCSPUMCCBJSRKX-UHFFFAOYSA-N
XLogP11.76
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.82
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2C(F)(F)F)cc1)(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2C(F)(F)F)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is MCSPUMCCBJSRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30F9N3O9/c1-50(29-2-11-35(12-3-29)72-41-17-8-32(26-38(41)51(54,55)56)63-44(66)20-21-45(63)67,30-4-13-36(14-5-30)73-42-18-9-33(27-39(42)52(57,58)59)64-46(68)22-23-47(64)69)31-6-15-37(16-7-31)74-43-19-10-34(28-40(43)53(60,61)62)65-48(70)24-25-49(65)71/h2-28H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1023.82 g/mol, XLogP of 11.76, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102282521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).