5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C35H21F9N2O4 — CID 20656394

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C35H21F9N2O4/c1-16-4-8-22(27(12-16)33(36,37)38)21-11-7-20(13-17(21)2)46-30(49)24-10-6-19(15-26(24)31(46)50)32(34(39,40)41,35(42,43)44)18-5-9-23-25(14-18)29(48)45(3)28(23)47/h4-15H,1-3H3
InChIKeyTXHZYEOIHRCVES-UHFFFAOYSA-N
MW704.55 g/mol
LogP8.43
Rot. Bonds4

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 20656394) has the molecular formula C35H21F9N2O4 and a molecular weight of 704.55 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID20656394
Molecular FormulaC35H21F9N2O4
Molecular Weight704.55 g/mol
Exact Mass704.14
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C35H21F9N2O4/c1-16-4-8-22(27(12-16)33(36,37)38)21-11-7-20(13-17(21)2)46-30(49)24-10-6-19(15-26(24)31(46)50)32(34(39,40)41,35(42,43)44)18-5-9-23-25(14-18)29(48)45(3)28(23)47/h4-15H,1-3H3
InChIKeyTXHZYEOIHRCVES-UHFFFAOYSA-N
XLogP8.43
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.55
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 20656394) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2C)c(C(F)(F)F)c1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is TXHZYEOIHRCVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21F9N2O4/c1-16-4-8-22(27(12-16)33(36,37)38)21-11-7-20(13-17(21)2)46-30(49)24-10-6-19(15-26(24)31(46)50)32(34(39,40)41,35(42,43)44)18-5-9-23-25(14-18)29(48)45(3)28(23)47/h4-15H,1-3H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 704.55 g/mol, XLogP of 8.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20656394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).