methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate

C21H16F3NO5 — CID 176522434

IUPACmethyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(/C=C/C(=O)OCC(F)(F)F)c2)NC(=O)c2ccccc21
InChIInChI=1S/C21H16F3NO5/c1-29-19(28)21(16-8-3-2-7-15(16)18(27)25-21)14-6-4-5-13(11-14)9-10-17(26)30-12-20(22,23)24/h2-11H,12H2,1H3,(H,25,27)/b10-9+
InChIKeyLJORBBKTOILVDY-MDZDMXLPSA-N
MW419.36 g/mol
LogP2.97
Rot. Bonds5

About methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate

methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate (PubChem CID 176522434) has the molecular formula C21H16F3NO5 and a molecular weight of 419.36 g/mol. Its IUPAC name is methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate
PubChem CID176522434
Molecular FormulaC21H16F3NO5
Molecular Weight419.36 g/mol
Exact Mass419.10
IUPAC Namemethyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(/C=C/C(=O)OCC(F)(F)F)c2)NC(=O)c2ccccc21
InChIInChI=1S/C21H16F3NO5/c1-29-19(28)21(16-8-3-2-7-15(16)18(27)25-21)14-6-4-5-13(11-14)9-10-17(26)30-12-20(22,23)24/h2-11H,12H2,1H3,(H,25,27)/b10-9+
InChIKeyLJORBBKTOILVDY-MDZDMXLPSA-N
XLogP2.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Isoindolinecarboxylic acid, 1,3-dioxo-, octyl ester
CID 606027
ethyl (1R)-1-[(1R)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138972432
Methyl 1-(3'-fluoro-[1,1'-biphenyl]-4-yl)-3-oxoisoindoline-1-carboxylate
CID 176522448
Methyl 1-(2',4'-difluoro-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522456
2-[2-(2-Methyl-propenyl)-3-trifluoromethyl-benzoylamino]-indan-2-carboxylic acid ethyl ester
CID 68591001
ethyl 2-(4,4-difluorocyclohexyl)-3-oxo-1H-isoindole-1-carboxylate
CID 69000799
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 69320667
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 69320672
[(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 91515692
[6-(1,3-Dioxoisoindole-5-carbonyl)oxy-2,2,3,3,4,4,5,5-octafluorohexyl] 1,3-dioxoisoindole-5-carboxylate
CID 132266939
[8-(1,3-Dioxoisoindole-5-carbonyl)oxy-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl] 1,3-dioxoisoindole-5-carboxylate
CID 132266954
1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid
CID 141093098

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate (CID 176522434) is methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(/C=C/C(=O)OCC(F)(F)F)c2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate?
The InChIKey is LJORBBKTOILVDY-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H16F3NO5/c1-29-19(28)21(16-8-3-2-7-15(16)18(27)25-21)14-6-4-5-13(11-14)9-10-17(26)30-12-20(22,23)24/h2-11H,12H2,1H3,(H,25,27)/b10-9+.
What are the key properties of methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate?
methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate has a molecular weight of 419.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1-[3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl]-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).