methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate

C33H20N2O9 — CID 1370198

IUPACmethyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)OC)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C33H20N2O9/c1-43-32(41)17-3-9-21(10-4-17)34-28(37)23-13-7-19(15-25(23)30(34)39)27(36)20-8-14-24-26(16-20)31(40)35(29(24)38)22-11-5-18(6-12-22)33(42)44-2/h3-16H,1-2H3
InChIKeyNTACBRAEWWXSAC-UHFFFAOYSA-N
MW588.53 g/mol
LogP4.09
Rot. Bonds6

About methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate

methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 1370198) has the molecular formula C33H20N2O9 and a molecular weight of 588.53 g/mol. Its IUPAC name is methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID1370198
Molecular FormulaC33H20N2O9
Molecular Weight588.53 g/mol
Exact Mass588.12
IUPAC Namemethyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)OC)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C33H20N2O9/c1-43-32(41)17-3-9-21(10-4-17)34-28(37)23-13-7-19(15-25(23)30(34)39)27(36)20-8-14-24-26(16-20)31(40)35(29(24)38)22-11-5-18(6-12-22)33(42)44-2/h3-16H,1-2H3
InChIKeyNTACBRAEWWXSAC-UHFFFAOYSA-N
XLogP4.09
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate with MolForge

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Related Compounds

1,3-Dioxo-2-{4-[(2-oxo-2-phenylethoxy)carbonyl]phenyl}isoindoline-5-carboxylic acid
CID 570285
methyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
CID 2844319
1H-Isoindole-5-carboxylic acid, 2,2'-(methylenedi-4,1-phenylene)bis[2,3-dihydro-1,3-dioxo-
CID 5235268
2,2'-[carbonylbis(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)]dibenzoic acid
CID 3092313
2-[({2-[4-(ethoxycarbonyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}carbonyl)amino]benzoic acid
CID 1230924
4-{[2,6-Bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindol-4-yl]carbonyl}benzoic acid
CID 3108985
2-(3,4-dimethylphenyl)-2-oxoethyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate
CID 4195639
2-(3,4-dimethylphenyl)-2-oxoethyl 4-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoate
CID 5110066
(2-Naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 17369632
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 44402007
[2-Oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 44402117
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 44402180

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate (CID 1370198) is methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate is COC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)OC)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is NTACBRAEWWXSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2O9/c1-43-32(41)17-3-9-21(10-4-17)34-28(37)23-13-7-19(15-25(23)30(34)39)27(36)20-8-14-24-26(16-20)31(40)35(29(24)38)22-11-5-18(6-12-22)33(42)44-2/h3-16H,1-2H3.
What are the key properties of methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 588.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 1370198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).