methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate

C17H13NO5 — CID 2764237

IUPACmethyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-22-17(21)12-8-6-11(7-9-12)10-23-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3
InChIKeyWDWPUOCISOEHHR-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.20
Rot. Bonds4

About methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate

methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate (PubChem CID 2764237) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate
PubChem CID2764237
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namemethyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-22-17(21)12-8-6-11(7-9-12)10-23-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3
InChIKeyWDWPUOCISOEHHR-UHFFFAOYSA-N
XLogP2.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-Benzyloxyphthalimide
CID 255292
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl cyclohexanecarboxylate
CID 704835
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl benzoate
CID 792579
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
Methyl 4-Isobutyl-1,3-dioxo-2,3-dihydro-1H-benzo[e]isoindole-6-carboxylate
CID 45484160
2-(2-oxo-2-phenylethoxy)-1H-isoindole-1,3(2H)-dione
CID 322778
MS-2764
CID 3796131
4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 747553
ethyl 4-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylate
CID 5260631
2-(1,3-Dioxoisoindolin-2-yl)ethyl benzoate
CID 711247
Methyl 4-(2-hydroxyethyl)-1,3-dioxobenzo[e]isoindole-7-carboxylate
CID 45484147

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate?
The IUPAC name of methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate (CID 2764237) is methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate is COC(=O)c1ccc(CON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate?
The InChIKey is WDWPUOCISOEHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-22-17(21)12-8-6-11(7-9-12)10-23-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate?
methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate has a molecular weight of 311.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]benzoate is sourced from PubChem (CID 2764237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).