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

C20H18O7 — CID 129088934

IUPAC2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESCCCOCCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H18O7/c1-2-7-25-8-9-26-17(22)11-15(21)16-10-14-18(23)12-5-3-4-6-13(12)19(24)20(14)27-16/h3-6,10H,2,7-9,11H2,1H3
InChIKeyKWMBAHUKMDAFAH-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.60
Rot. Bonds8

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

2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (PubChem CID 129088934) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Name2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
PubChem CID129088934
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESCCCOCCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H18O7/c1-2-7-25-8-9-26-17(22)11-15(21)16-10-14-18(23)12-5-3-4-6-13(12)19(24)20(14)27-16/h3-6,10H,2,7-9,11H2,1H3
InChIKeyKWMBAHUKMDAFAH-UHFFFAOYSA-N
XLogP2.60
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 118584401
5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid
CID 139393968
6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
CID 129088954
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
2,3-dihydro-1H-tetrazol-5-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022556
oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 126741228
4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate
CID 126741235
[(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022154
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
CID 118584436
bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 162107369

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The IUPAC name of 2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (CID 129088934) is 2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.
What is the SMILES notation for 2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The canonical SMILES for 2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is CCCOCCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The InChIKey is KWMBAHUKMDAFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-2-7-25-8-9-26-17(22)11-15(21)16-10-14-18(23)12-5-3-4-6-13(12)19(24)20(14)27-16/h3-6,10H,2,7-9,11H2,1H3.
What are the key properties of 2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate has a molecular weight of 370.36 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is sourced from PubChem (CID 129088934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).