2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate

C37H24FN3O8 — CID 20657074

IUPAC2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1cc(C(=O)OCCN2C(=O)C=C(c3ccc(F)cc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)c1
InChIInChI=1S/C37H24FN3O8/c1-19-13-23(37(48)49-12-11-40-31(42)18-28(34(40)45)20-3-7-24(38)8-4-20)15-25(14-19)41-35(46)27-10-6-22(17-30(27)36(41)47)21-5-9-26-29(16-21)33(44)39(2)32(26)43/h3-10,13-18H,11-12H2,1-2H3
InChIKeyYTRVINLHZCQOOL-UHFFFAOYSA-N
MW657.61 g/mol
LogP4.44
Rot. Bonds7

About 2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate

2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 20657074) has the molecular formula C37H24FN3O8 and a molecular weight of 657.61 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID20657074
Molecular FormulaC37H24FN3O8
Molecular Weight657.61 g/mol
Exact Mass657.15
IUPAC Name2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1cc(C(=O)OCCN2C(=O)C=C(c3ccc(F)cc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)c1
InChIInChI=1S/C37H24FN3O8/c1-19-13-23(37(48)49-12-11-40-31(42)18-28(34(40)45)20-3-7-24(38)8-4-20)15-25(14-19)41-35(46)27-10-6-22(17-30(27)36(41)47)21-5-9-26-29(16-21)33(44)39(2)32(26)43/h3-10,13-18H,11-12H2,1-2H3
InChIKeyYTRVINLHZCQOOL-UHFFFAOYSA-N
XLogP4.44
TPSA138.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[3-(4-fluorophenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamido]benzoate
CID 16022496
Isoindolinone scaffold, 37
CID 16090445
Methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate
CID 2925168
ethyl 3-({[1,3-dioxo-2-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoate
CID 2976690
Ethyl 3-(3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-amido)benzoate
CID 15990909
Dimethyl 4,4'-{carbonylbis[(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)]}dibenzoate
CID 1370198
dibutyl 2,2'-[carbonylbis(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)]dibenzoate
CID 2831550
diheptyl 4,4'-[carbonylbis(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)]dibenzoate
CID 3094536
benzyl 4-(4-{(5S)-5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)-1-piperazinecarboxylate
CID 10674365
2-(1,3-Dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate
CID 2582123
2-(1,3-Dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate
CID 2681824
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate
CID 2503545

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of 2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate (CID 20657074) is 2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for 2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate is Cc1cc(C(=O)OCCN2C(=O)C=C(c3ccc(F)cc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is YTRVINLHZCQOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24FN3O8/c1-19-13-23(37(48)49-12-11-40-31(42)18-28(34(40)45)20-3-7-24(38)8-4-20)15-25(14-19)41-35(46)27-10-6-22(17-30(27)36(41)47)21-5-9-26-29(16-21)33(44)39(2)32(26)43/h3-10,13-18H,11-12H2,1-2H3.
What are the key properties of 2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 657.61 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 20657074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).