benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate

C21H18F3NO4 — CID 153066190

IUPACbenzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate
SMILESO=C(CC(CN1C(=O)c2ccccc2C1=O)CC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C21H18F3NO4/c22-21(23,24)11-15(10-18(26)29-13-14-6-2-1-3-7-14)12-25-19(27)16-8-4-5-9-17(16)20(25)28/h1-9,15H,10-13H2
InChIKeyVKKUDFDDXHLWPK-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.98
Rot. Bonds7

About benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate

benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate (PubChem CID 153066190) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate.

Molecular Properties

Compound Namebenzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate
PubChem CID153066190
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Namebenzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate
SMILESO=C(CC(CN1C(=O)c2ccccc2C1=O)CC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C21H18F3NO4/c22-21(23,24)11-15(10-18(26)29-13-14-6-2-1-3-7-14)12-25-19(27)16-8-4-5-9-17(16)20(25)28/h1-9,15H,10-13H2
InChIKeyVKKUDFDDXHLWPK-UHFFFAOYSA-N
XLogP3.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate
CID 58067100
2-(2-amino-2-phenylmethoxyethyl)isoindole-1,3-dione
CID 57109215
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
(4-phenylphenyl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603246
4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate
CID 70070887
benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
CID 1310453
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 160861427
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate
CID 118398283

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate?
The IUPAC name of benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate (CID 153066190) is benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate.
What is the SMILES notation for benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate?
The canonical SMILES for benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate is O=C(CC(CN1C(=O)c2ccccc2C1=O)CC(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate?
The InChIKey is VKKUDFDDXHLWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4/c22-21(23,24)11-15(10-18(26)29-13-14-6-2-1-3-7-14)12-25-19(27)16-8-4-5-9-17(16)20(25)28/h1-9,15H,10-13H2.
What are the key properties of benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate?
benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate has a molecular weight of 405.37 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate is sourced from PubChem (CID 153066190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).