2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione

C33H23F3N2O4S — CID 68932484

IUPAC2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C33H23F3N2O4S/c34-33(35,36)29-14-5-13-26-25(15-16-37-30(26)29)23-9-3-7-21(19-23)22-8-4-10-24(20-22)43(41,42)18-6-17-38-31(39)27-11-1-2-12-28(27)32(38)40/h1-5,7-16,19-20H,6,17-18H2
InChIKeyJIACGIWVUBZAKI-UHFFFAOYSA-N
MW600.62 g/mol
LogP7.05
Rot. Bonds7

About 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione

2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione (PubChem CID 68932484) has the molecular formula C33H23F3N2O4S and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione
PubChem CID68932484
Molecular FormulaC33H23F3N2O4S
Molecular Weight600.62 g/mol
Exact Mass600.13
IUPAC Name2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C33H23F3N2O4S/c34-33(35,36)29-14-5-13-26-25(15-16-37-30(26)29)23-9-3-7-21(19-23)22-8-4-10-24(20-22)43(41,42)18-6-17-38-31(39)27-11-1-2-12-28(27)32(38)40/h1-5,7-16,19-20H,6,17-18H2
InChIKeyJIACGIWVUBZAKI-UHFFFAOYSA-N
XLogP7.05
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione (CID 68932484) is 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione?
The InChIKey is JIACGIWVUBZAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N2O4S/c34-33(35,36)29-14-5-13-26-25(15-16-37-30(26)29)23-9-3-7-21(19-23)22-8-4-10-24(20-22)43(41,42)18-6-17-38-31(39)27-11-1-2-12-28(27)32(38)40/h1-5,7-16,19-20H,6,17-18H2.
What are the key properties of 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione?
2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione has a molecular weight of 600.62 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 68932484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).