ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate

C22H20F3NO4 — CID 139349455

IUPACethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate
SMILESCCOC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C22H20F3NO4/c1-2-30-19(27)10-21(12-29-13-21)14-5-3-6-15(9-14)26-11-17-16(20(26)28)7-4-8-18(17)22(23,24)25/h3-9H,2,10-13H2,1H3
InChIKeyXWHPQHPWRVOQOQ-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate

ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate (PubChem CID 139349455) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate
PubChem CID139349455
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Nameethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate
SMILESCCOC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C22H20F3NO4/c1-2-30-19(27)10-21(12-29-13-21)14-5-3-6-15(9-14)26-11-17-16(20(26)28)7-4-8-18(17)22(23,24)25/h3-9H,2,10-13H2,1H3
InChIKeyXWHPQHPWRVOQOQ-UHFFFAOYSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate with MolForge

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Related Compounds

3-Oxo-2-(3-(trifluoromethyl)phenyl)isoindoline-4-carboxylic acid
CID 1419098
1H-Isoindole-4-carboxylic acid, 2,3-dihydro-3-oxo-2-phenyl-, ethyl ester
CID 610559
Ethyl 2-[4-(1-Oxoisoindolin-2-yl)phenyl]propanoate
CID 10946804
Indobufen Impurity 5
CID 15470128
5,6-Dimethyl-2-(4-fluorophenyl)-3-ethoxycarbonylmethylisoindolin-1-one
CID 23084554
4-[4-(6-Fluoro-1-oxo-1,3-dihydro-isoindol-2-yl)-phenyl]-butyric acid ethyl ester
CID 67045731
2-[4-[3-oxo-5-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoic acid
CID 68031290
2-[4-[3-oxo-5-(3,3,3-trifluoropropyl)-1H-isoindol-2-yl]phenyl]propanoic acid
CID 68031496
2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid
CID 77396689
Ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate
CID 138609263
Ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate
CID 138631393
methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate
CID 139349548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate?
The IUPAC name of ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate (CID 139349455) is ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate is CCOC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate?
The InChIKey is XWHPQHPWRVOQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-2-30-19(27)10-21(12-29-13-21)14-5-3-6-15(9-14)26-11-17-16(20(26)28)7-4-8-18(17)22(23,24)25/h3-9H,2,10-13H2,1H3.
What are the key properties of ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate?
ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate has a molecular weight of 419.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate is sourced from PubChem (CID 139349455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).