2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione

C21H13NO5 — CID 140728794

IUPAC2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione
SMILESO=C1OC(O)c2cc3ccc(CN4C(=O)c5ccccc5C4=O)cc3cc21
InChIInChI=1S/C21H13NO5/c23-18-14-3-1-2-4-15(14)19(24)22(18)10-11-5-6-12-8-16-17(9-13(12)7-11)21(26)27-20(16)25/h1-9,20,25H,10H2
InChIKeyDONKORISFNFOLL-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.80
Rot. Bonds2

About 2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione

2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione (PubChem CID 140728794) has the molecular formula C21H13NO5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione
PubChem CID140728794
Molecular FormulaC21H13NO5
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione
SMILESO=C1OC(O)c2cc3ccc(CN4C(=O)c5ccccc5C4=O)cc3cc21
InChIInChI=1S/C21H13NO5/c23-18-14-3-1-2-4-15(14)19(24)22(18)10-11-5-6-12-8-16-17(9-13(12)7-11)21(26)27-20(16)25/h1-9,20,25H,10H2
InChIKeyDONKORISFNFOLL-UHFFFAOYSA-N
XLogP2.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2-anthracen-2-ylethyl)isoindole-1,3-dione
CID 102026438
2-(quinolin-6-ylmethyl)isoindole-1,3-dione
CID 23079294
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
N-[7-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]acetamide
CID 155705031
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione
CID 2500697
2-[[3-[2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]isoindole-1,3-dione
CID 167064144
4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzamide
CID 22481659
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile
CID 21084402

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione (CID 140728794) is 2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione is O=C1OC(O)c2cc3ccc(CN4C(=O)c5ccccc5C4=O)cc3cc21.
What is the InChIKey of 2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione?
The InChIKey is DONKORISFNFOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5/c23-18-14-3-1-2-4-15(14)19(24)22(18)10-11-5-6-12-8-16-17(9-13(12)7-11)21(26)27-20(16)25/h1-9,20,25H,10H2.
What are the key properties of 2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione?
2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione has a molecular weight of 359.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 140728794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).