(4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate

C14H10O5 — CID 10658838

IUPAC(4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate
SMILESCC(=O)OC1CC2=C(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H10O5/c1-7(15)18-11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)19-11/h2-5,11H,6H2,1H3
InChIKeyLDEYTNHPXUSVGI-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.63
Rot. Bonds1

About (4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate

(4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate (PubChem CID 10658838) has the molecular formula C14H10O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is (4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate.

Molecular Properties

Compound Name(4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate
PubChem CID10658838
Molecular FormulaC14H10O5
Molecular Weight258.23 g/mol
Exact Mass258.05
IUPAC Name(4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate
SMILESCC(=O)OC1CC2=C(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H10O5/c1-7(15)18-11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)19-11/h2-5,11H,6H2,1H3
InChIKeyLDEYTNHPXUSVGI-UHFFFAOYSA-N
XLogP1.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 175916705
2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 101138704
4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione
CID 134974296
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl] acetate
CID 129391816
(2S)-2-ethoxy-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
CID 101107998
(5-phenyloxolan-2-yl) acetate
CID 121009133
2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione
CID 11471164
(2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 44584420
[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate
CID 134833790
(1',3'-dioxospiro[2,5-dihydropyran-6,2'-indene]-2-yl) acetate
CID 15584921
(1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 22870050
[(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate
CID 170261454

Frequently Asked Questions

What is the IUPAC name of (4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate?
The IUPAC name of (4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate (CID 10658838) is (4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate.
What is the SMILES notation for (4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate?
The canonical SMILES for (4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate is CC(=O)OC1CC2=C(O1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate?
The InChIKey is LDEYTNHPXUSVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5/c1-7(15)18-11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)19-11/h2-5,11H,6H2,1H3.
What are the key properties of (4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate?
(4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate has a molecular weight of 258.23 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate is sourced from PubChem (CID 10658838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).