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

C22H17N3O7 — CID 168556542

IUPACmethyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(NC4=CC(=O)N(CCO)C4=O)cc3C2=O)cc1
InChIInChI=1S/C22H17N3O7/c1-32-22(31)12-2-5-14(6-3-12)25-19(28)15-7-4-13(10-16(15)20(25)29)23-17-11-18(27)24(8-9-26)21(17)30/h2-7,10-11,23,26H,8-9H2,1H3
InChIKeyXIMLJHYZTUJYLU-UHFFFAOYSA-N
MW435.39 g/mol
LogP0.93
Rot. Bonds6

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

methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 168556542) has the molecular formula C22H17N3O7 and a molecular weight of 435.39 g/mol. Its IUPAC name is methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID168556542
Molecular FormulaC22H17N3O7
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC Namemethyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(NC4=CC(=O)N(CCO)C4=O)cc3C2=O)cc1
InChIInChI=1S/C22H17N3O7/c1-32-22(31)12-2-5-14(6-3-12)25-19(28)15-7-4-13(10-16(15)20(25)29)23-17-11-18(27)24(8-9-26)21(17)30/h2-7,10-11,23,26H,8-9H2,1H3
InChIKeyXIMLJHYZTUJYLU-UHFFFAOYSA-N
XLogP0.93
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
2-cyclopropyl-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]isoindole-1,3-dione
CID 168558901
propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate
CID 168557681
[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168558608
methyl 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]pyridine-4-carboxylate
CID 168559044
N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide
CID 168558229
hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168557524
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate (CID 168556542) is methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate is COC(=O)c1ccc(N2C(=O)c3ccc(NC4=CC(=O)N(CCO)C4=O)cc3C2=O)cc1.
What is the InChIKey of methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is XIMLJHYZTUJYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O7/c1-32-22(31)12-2-5-14(6-3-12)25-19(28)15-7-4-13(10-16(15)20(25)29)23-17-11-18(27)24(8-9-26)21(17)30/h2-7,10-11,23,26H,8-9H2,1H3.
What are the key properties of methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate?
methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 435.39 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 168556542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).