[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C20H16F3NO4 — CID 46816578

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OCc1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C20H16F3NO4/c1-12-5-6-15-16(9-12)19(27)24(18(15)26)8-7-17(25)28-11-13-3-2-4-14(10-13)20(21,22)23/h2-6,9-10H,7-8,11H2,1H3
InChIKeyXPEVSHADTQRSPU-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.74
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46816578) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46816578
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OCc1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C20H16F3NO4/c1-12-5-6-15-16(9-12)19(27)24(18(15)26)8-7-17(25)28-11-13-3-2-4-14(10-13)20(21,22)23/h2-6,9-10H,7-8,11H2,1H3
InChIKeyXPEVSHADTQRSPU-UHFFFAOYSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate
CID 2392015
(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55386366
N-[2-(dimethylamino)ethyl]-2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 60598898
(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816411
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767496
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816496
(7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375258
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3886159
(1-amino-1-oxopropan-2-yl) 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816779
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]propanamide
CID 55797930

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 46816578) is [3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(CCC(=O)OCc1cccc(C(F)(F)F)c1)C2=O.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is XPEVSHADTQRSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-12-5-6-15-16(9-12)19(27)24(18(15)26)8-7-17(25)28-11-13-3-2-4-14(10-13)20(21,22)23/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 391.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46816578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).