2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione

C23H13F6NO3 — CID 58626859

IUPAC2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H13F6NO3/c24-22(25,26)14-9-15(23(27,28)29)11-17(10-14)33-16-7-5-13(6-8-16)12-30-20(31)18-3-1-2-4-19(18)21(30)32/h1-11H,12H2
InChIKeyKCKJSUFTNKGOFJ-UHFFFAOYSA-N
MW465.35 g/mol
LogP6.31
Rot. Bonds4

About 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione

2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione (PubChem CID 58626859) has the molecular formula C23H13F6NO3 and a molecular weight of 465.35 g/mol. Its IUPAC name is 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione
PubChem CID58626859
Molecular FormulaC23H13F6NO3
Molecular Weight465.35 g/mol
Exact Mass465.08
IUPAC Name2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H13F6NO3/c24-22(25,26)14-9-15(23(27,28)29)11-17(10-14)33-16-7-5-13(6-8-16)12-30-20(31)18-3-1-2-4-19(18)21(30)32/h1-11H,12H2
InChIKeyKCKJSUFTNKGOFJ-UHFFFAOYSA-N
XLogP6.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione (CID 58626859) is 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is KCKJSUFTNKGOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F6NO3/c24-22(25,26)14-9-15(23(27,28)29)11-17(10-14)33-16-7-5-13(6-8-16)12-30-20(31)18-3-1-2-4-19(18)21(30)32/h1-11H,12H2.
What are the key properties of 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 465.35 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 58626859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).