3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate

C20H13F6NO5 — CID 134590192

IUPAC3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(OCCCON1C(=O)c2ccccc2C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6NO5/c21-19(22,23)12-8-11(9-13(10-12)20(24,25)26)18(30)31-6-3-7-32-27-16(28)14-4-1-2-5-15(14)17(27)29/h1-2,4-5,8-10H,3,6-7H2
InChIKeyBFWBRIACMYRWPZ-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.50
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate

3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 134590192) has the molecular formula C20H13F6NO5 and a molecular weight of 461.31 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate
PubChem CID134590192
Molecular FormulaC20H13F6NO5
Molecular Weight461.31 g/mol
Exact Mass461.07
IUPAC Name3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(OCCCON1C(=O)c2ccccc2C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6NO5/c21-19(22,23)12-8-11(9-13(10-12)20(24,25)26)18(30)31-6-3-7-32-27-16(28)14-4-1-2-5-15(14)17(27)29/h1-2,4-5,8-10H,3,6-7H2
InChIKeyBFWBRIACMYRWPZ-UHFFFAOYSA-N
XLogP4.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate
CID 91726288
2-(4-oxopentoxy)isoindole-1,3-dione
CID 46910149
2-(5-oxo-5-phenylpentoxy)isoindole-1,3-dione
CID 76853033
4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259
3-(1,3-dioxoisoindol-2-yl)oxypropyl-trimethylazanium
CID 155683089
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
[(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate
CID 134961328
(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzoate
CID 162550586
nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91698375
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
octadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730687

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate (CID 134590192) is 3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate is O=C(OCCCON1C(=O)c2ccccc2C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is BFWBRIACMYRWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6NO5/c21-19(22,23)12-8-11(9-13(10-12)20(24,25)26)18(30)31-6-3-7-32-27-16(28)14-4-1-2-5-15(14)17(27)29/h1-2,4-5,8-10H,3,6-7H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate?
3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 461.31 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)oxypropyl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134590192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).