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

C21H12F3NO3 — CID 168516982

IUPAC2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(Oc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C21H12F3NO3/c22-21(23,24)17-12-14(28-13-6-2-1-3-7-13)10-11-18(17)25-19(26)15-8-4-5-9-16(15)20(25)27/h1-12H
InChIKeyWJZMCNPIDDBDGP-UHFFFAOYSA-N
MW383.33 g/mol
LogP5.30
Rot. Bonds3

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

2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 168516982) has the molecular formula C21H12F3NO3 and a molecular weight of 383.33 g/mol. Its IUPAC name is 2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID168516982
Molecular FormulaC21H12F3NO3
Molecular Weight383.33 g/mol
Exact Mass383.08
IUPAC Name2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(Oc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C21H12F3NO3/c22-21(23,24)17-12-14(28-13-6-2-1-3-7-13)10-11-18(17)25-19(26)15-8-4-5-9-16(15)20(25)27/h1-12H
InChIKeyWJZMCNPIDDBDGP-UHFFFAOYSA-N
XLogP5.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.33
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519994
1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 141225813
2-[2-(methylamino)-5-phenoxyphenyl]isoindole-1,3-dione
CID 21037106
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168518200
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one
CID 135600024
2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid
CID 1360682
3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid
CID 126478004
2-[2-fluoro-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516014
4-(3-phenoxyphenoxy)-2-(trifluoromethyl)phenol
CID 21466174
2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516167

Frequently Asked Questions

What is the IUPAC name of 2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 168516982) is 2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(Oc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is WJZMCNPIDDBDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO3/c22-21(23,24)17-12-14(28-13-6-2-1-3-7-13)10-11-18(17)25-19(26)15-8-4-5-9-16(15)20(25)27/h1-12H.
What are the key properties of 2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 383.33 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).