tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate

C19H16O6 — CID 129022524

IUPACtert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O6/c1-19(2,3)25-15(21)9-13(20)14-8-12-16(22)10-6-4-5-7-11(10)17(23)18(12)24-14/h4-8H,9H2,1-3H3
InChIKeyYBUNREMCMLDUCK-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate

tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (PubChem CID 129022524) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
PubChem CID129022524
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Nametert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O6/c1-19(2,3)25-15(21)9-13(20)14-8-12-16(22)10-6-4-5-7-11(10)17(23)18(12)24-14/h4-8H,9H2,1-3H3
InChIKeyYBUNREMCMLDUCK-UHFFFAOYSA-N
XLogP2.97
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-propanoyloxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022158
tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate
CID 126741235
2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129088934
[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate
CID 118584439
2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 118584401
6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
CID 129088954
5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid
CID 139393968
2,3-dihydro-1H-tetrazol-5-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022556
4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
CID 118584436
tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate
CID 57444541
2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione
CID 159036694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (CID 129022524) is tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The InChIKey is YBUNREMCMLDUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-19(2,3)25-15(21)9-13(20)14-8-12-16(22)10-6-4-5-7-11(10)17(23)18(12)24-14/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate has a molecular weight of 340.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is sourced from PubChem (CID 129022524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).