2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate

C18H12F3NO4 — CID 2391178

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO4/c19-18(20,21)12-5-3-4-11(10-12)17(25)26-9-8-22-15(23)13-6-1-2-7-14(13)16(22)24/h1-7,10H,8-9H2
InChIKeyWWTRIURTXMWLLI-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.16
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate (PubChem CID 2391178) has the molecular formula C18H12F3NO4 and a molecular weight of 363.29 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate
PubChem CID2391178
Molecular FormulaC18H12F3NO4
Molecular Weight363.29 g/mol
Exact Mass363.07
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO4/c19-18(20,21)12-5-3-4-11(10-12)17(25)26-9-8-22-15(23)13-6-1-2-7-14(13)16(22)24/h1-7,10H,8-9H2
InChIKeyWWTRIURTXMWLLI-UHFFFAOYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.16
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 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate (CID 2391178) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate?
The InChIKey is WWTRIURTXMWLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4/c19-18(20,21)12-5-3-4-11(10-12)17(25)26-9-8-22-15(23)13-6-1-2-7-14(13)16(22)24/h1-7,10H,8-9H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate has a molecular weight of 363.29 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2391178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).