2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate

C19H13NO5 — CID 730704

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc2ccccc2o1
InChIInChI=1S/C19H13NO5/c21-17-13-6-2-3-7-14(13)18(22)20(17)9-10-24-19(23)16-11-12-5-1-4-8-15(12)25-16/h1-8,11H,9-10H2
InChIKeyUMYJOZGSKMXNIM-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.89
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate (PubChem CID 730704) has the molecular formula C19H13NO5 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate
PubChem CID730704
Molecular FormulaC19H13NO5
Molecular Weight335.32 g/mol
Exact Mass335.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc2ccccc2o1
InChIInChI=1S/C19H13NO5/c21-17-13-6-2-3-7-14(13)18(22)20(17)9-10-24-19(23)16-11-12-5-1-4-8-15(12)25-16/h1-8,11H,9-10H2
InChIKeyUMYJOZGSKMXNIM-UHFFFAOYSA-N
XLogP2.89
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.89
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

Methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate
CID 728514
Methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-carboxylate
CID 2628319
methyl 5-[(1,3-dioxooctahydro-2H-isoindol-2-yl)methyl]furan-2-carboxylate
CID 2909343
[1-[Benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 4537700
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193982
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194107
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506284
3-Morpholin-4-ylmethyl-benzofuran-2-carboxylic acid ethyl ester
CID 6603178
Isoindolinone scaffold, 34
CID 16090395
3-(1,3-Dioxoisoindolin-2-yl)propyl furan-2-carboxylate
CID 654490
(1,3-Dioxoisoindol-2-yl)methyl furan-2-carboxylate
CID 892962
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2661339

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate (CID 730704) is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc2ccccc2o1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate?
The InChIKey is UMYJOZGSKMXNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO5/c21-17-13-6-2-3-7-14(13)18(22)20(17)9-10-24-19(23)16-11-12-5-1-4-8-15(12)25-16/h1-8,11H,9-10H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-benzofuran-2-carboxylate is sourced from PubChem (CID 730704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).