[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate

C23H14O8 — CID 118584439

IUPAC[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate
SMILESO=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCOC(=O)c1ccccc1
InChIInChI=1S/C23H14O8/c24-17(11-19(25)29-12-30-23(28)13-6-2-1-3-7-13)18-10-16-20(26)14-8-4-5-9-15(14)21(27)22(16)31-18/h1-10H,11-12H2
InChIKeyDBPPWFHNAOXXNG-UHFFFAOYSA-N
MW418.36 g/mol
LogP2.99
Rot. Bonds6

About [3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate

[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate (PubChem CID 118584439) has the molecular formula C23H14O8 and a molecular weight of 418.36 g/mol. Its IUPAC name is [3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate.

Molecular Properties

Compound Name[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate
PubChem CID118584439
Molecular FormulaC23H14O8
Molecular Weight418.36 g/mol
Exact Mass418.07
IUPAC Name[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate
SMILESO=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCOC(=O)c1ccccc1
InChIInChI=1S/C23H14O8/c24-17(11-19(25)29-12-30-23(28)13-6-2-1-3-7-13)18-10-16-20(26)14-8-4-5-9-15(14)21(27)22(16)31-18/h1-10H,11-12H2
InChIKeyDBPPWFHNAOXXNG-UHFFFAOYSA-N
XLogP2.99
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 118584401
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129088934
2,3-dihydro-1H-tetrazol-5-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022556
tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate
CID 126741235
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
CID 118584436
3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate
CID 144975850
methoxymethyl 9,10-dioxoanthracene-2-carboxylate
CID 20798432
(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
CID 66561261
2-benzoylfuro[3,2-g]quinoline-4,9-dione
CID 142308028
2-aminobenzo[f][1]benzofuran-4,9-dione
CID 123549190
potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate
CID 140912479

Frequently Asked Questions

What is the IUPAC name of [3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate?
The IUPAC name of [3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate (CID 118584439) is [3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate.
What is the SMILES notation for [3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate?
The canonical SMILES for [3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate is O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCOC(=O)c1ccccc1.
What is the InChIKey of [3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate?
The InChIKey is DBPPWFHNAOXXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O8/c24-17(11-19(25)29-12-30-23(28)13-6-2-1-3-7-13)18-10-16-20(26)14-8-4-5-9-15(14)21(27)22(16)31-18/h1-10H,11-12H2.
What are the key properties of [3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate?
[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate has a molecular weight of 418.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate is sourced from PubChem (CID 118584439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).