2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione

C18H13NO4 — CID 47016579

IUPAC2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H13NO4/c20-15(11-5-6-16-12(9-11)7-8-23-16)10-19-17(21)13-3-1-2-4-14(13)18(19)22/h1-6,9H,7-8,10H2
InChIKeyPUGDTKLFPZPKCT-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.10
Rot. Bonds3

About 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 47016579) has the molecular formula C18H13NO4 and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID47016579
Molecular FormulaC18H13NO4
Molecular Weight307.30 g/mol
Exact Mass307.08
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H13NO4/c20-15(11-5-6-16-12(9-11)7-8-23-16)10-19-17(21)13-3-1-2-4-14(13)18(19)22/h1-6,9H,7-8,10H2
InChIKeyPUGDTKLFPZPKCT-UHFFFAOYSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 33489866
3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 33406346
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79188551
2-(3-aminopyrrolidin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 63068559
2-anilino-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 116555381
3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanal
CID 116821577
2-(4-cyclopropylpiperazin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 61440412
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
2-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 54215076
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7563739
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpyrrolidin-1-yl)ethanone
CID 63217755

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione (CID 47016579) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is PUGDTKLFPZPKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c20-15(11-5-6-16-12(9-11)7-8-23-16)10-19-17(21)13-3-1-2-4-14(13)18(19)22/h1-6,9H,7-8,10H2.
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 307.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 47016579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).