5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione

C38H15F13N2O6 — CID 90141111

IUPAC5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4c(F)c(F)c(Oc5c(F)c(F)c(Oc6c(F)c(F)c7c(c6F)C(=O)N(C)C7=O)c(F)c5F)c(F)c4C3=O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C38H15F13N2O6/c1-10-4-6-13(11(2)8-10)14-7-5-12(9-15(14)38(49,50)51)53-36(56)17-19(37(53)57)23(42)31(25(44)21(17)40)59-33-28(47)26(45)32(27(46)29(33)48)58-30-22(41)18-16(20(39)24(30)43)34(54)52(3)35(18)55/h4-9H,1-3H3
InChIKeyUHDHIINARWEEMZ-UHFFFAOYSA-N
MW842.52 g/mol
LogP9.99
Rot. Bonds6

About 5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione

5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione (PubChem CID 90141111) has the molecular formula C38H15F13N2O6 and a molecular weight of 842.52 g/mol. Its IUPAC name is 5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione
PubChem CID90141111
Molecular FormulaC38H15F13N2O6
Molecular Weight842.52 g/mol
Exact Mass842.07
IUPAC Name5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4c(F)c(F)c(Oc5c(F)c(F)c(Oc6c(F)c(F)c7c(c6F)C(=O)N(C)C7=O)c(F)c5F)c(F)c4C3=O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C38H15F13N2O6/c1-10-4-6-13(11(2)8-10)14-7-5-12(9-15(14)38(49,50)51)53-36(56)17-19(37(53)57)23(42)31(25(44)21(17)40)59-33-28(47)26(45)32(27(46)29(33)48)58-30-22(41)18-16(20(39)24(30)43)34(54)52(3)35(18)55/h4-9H,1-3H3
InChIKeyUHDHIINARWEEMZ-UHFFFAOYSA-N
XLogP9.99
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.52
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione (CID 90141111) is 5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione is Cc1ccc(-c2ccc(N3C(=O)c4c(F)c(F)c(Oc5c(F)c(F)c(Oc6c(F)c(F)c7c(c6F)C(=O)N(C)C7=O)c(F)c5F)c(F)c4C3=O)cc2C(F)(F)F)c(C)c1.
What is the InChIKey of 5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione?
The InChIKey is UHDHIINARWEEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H15F13N2O6/c1-10-4-6-13(11(2)8-10)14-7-5-12(9-15(14)38(49,50)51)53-36(56)17-19(37(53)57)23(42)31(25(44)21(17)40)59-33-28(47)26(45)32(27(46)29(33)48)58-30-22(41)18-16(20(39)24(30)43)34(54)52(3)35(18)55/h4-9H,1-3H3.
What are the key properties of 5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione?
5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione has a molecular weight of 842.52 g/mol, XLogP of 9.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-4,6,7-trifluoro-1,3-dioxoisoindol-5-yl]oxy-2,3,5,6-tetrafluorophenoxy]-4,6,7-trifluoro-2-methylisoindole-1,3-dione is sourced from PubChem (CID 90141111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).