1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C41H32F6N2O6 — CID 21475608

IUPAC1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1cc(C(C)(C)c2cc(C)c(Oc3ccc(N4C(=O)C=CC4=O)c(C(F)(F)F)c3)c(C)c2)cc(C)c1Oc1ccc(N2C(=O)C=CC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C41H32F6N2O6/c1-21-15-25(16-22(2)37(21)54-27-7-9-31(29(19-27)40(42,43)44)48-33(50)11-12-34(48)51)39(5,6)26-17-23(3)38(24(4)18-26)55-28-8-10-32(30(20-28)41(45,46)47)49-35(52)13-14-36(49)53/h7-20H,1-6H3
InChIKeyFETFIYVDGNGILD-UHFFFAOYSA-N
MW762.70 g/mol
LogP9.73
Rot. Bonds8

About 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 21475608) has the molecular formula C41H32F6N2O6 and a molecular weight of 762.70 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID21475608
Molecular FormulaC41H32F6N2O6
Molecular Weight762.70 g/mol
Exact Mass762.22
IUPAC Name1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1cc(C(C)(C)c2cc(C)c(Oc3ccc(N4C(=O)C=CC4=O)c(C(F)(F)F)c3)c(C)c2)cc(C)c1Oc1ccc(N2C(=O)C=CC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C41H32F6N2O6/c1-21-15-25(16-22(2)37(21)54-27-7-9-31(29(19-27)40(42,43)44)48-33(50)11-12-34(48)51)39(5,6)26-17-23(3)38(24(4)18-26)55-28-8-10-32(30(20-28)41(45,46)47)49-35(52)13-14-36(49)53/h7-20H,1-6H3
InChIKeyFETFIYVDGNGILD-UHFFFAOYSA-N
XLogP9.73
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.70
LogP ≤ 59.73
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)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 21475608) is 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is Cc1cc(C(C)(C)c2cc(C)c(Oc3ccc(N4C(=O)C=CC4=O)c(C(F)(F)F)c3)c(C)c2)cc(C)c1Oc1ccc(N2C(=O)C=CC2=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is FETFIYVDGNGILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F6N2O6/c1-21-15-25(16-22(2)37(21)54-27-7-9-31(29(19-27)40(42,43)44)48-33(50)11-12-34(48)51)39(5,6)26-17-23(3)38(24(4)18-26)55-28-8-10-32(30(20-28)41(45,46)47)49-35(52)13-14-36(49)53/h7-20H,1-6H3.
What are the key properties of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 762.70 g/mol, XLogP of 9.73, 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)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 21475608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).