2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid

C18H11NO5 — CID 130715179

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CN2C(=O)c3ccccc3C2=O)oc2ccccc12
InChIInChI=1S/C18H11NO5/c20-16-10-5-1-2-6-11(10)17(21)19(16)9-14-15(18(22)23)12-7-3-4-8-13(12)24-14/h1-8H,9H2,(H,22,23)
InChIKeySVNKYILPQLVCAA-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.93
Rot. Bonds3

About 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid

2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 130715179) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID130715179
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CN2C(=O)c3ccccc3C2=O)oc2ccccc12
InChIInChI=1S/C18H11NO5/c20-16-10-5-1-2-6-11(10)17(21)19(16)9-14-15(18(22)23)12-7-3-4-8-13(12)24-14/h1-8H,9H2,(H,22,23)
InChIKeySVNKYILPQLVCAA-UHFFFAOYSA-N
XLogP2.93
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273770
2-[(3-oxopiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62274294
2-[(3-bromo-2-oxo-1-pyridinyl)methyl]-1-benzofuran-3-carboxylic acid
CID 114760299
2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione
CID 54676492
2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 103356642
2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62950303
2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid
CID 62274634
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62275310
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
2-[(morpholin-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103261059
2-[[2-methoxyethyl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62273605
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid (CID 130715179) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid is O=C(O)c1c(CN2C(=O)c3ccccc3C2=O)oc2ccccc12.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is SVNKYILPQLVCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5/c20-16-10-5-1-2-6-11(10)17(21)19(16)9-14-15(18(22)23)12-7-3-4-8-13(12)24-14/h1-8H,9H2,(H,22,23).
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid?
2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 321.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 130715179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).