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

C20H16O7 — CID 126741228

IUPACoxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESO=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC1CCOCC1
InChIInChI=1S/C20H16O7/c21-15(10-17(22)26-11-5-7-25-8-6-11)16-9-14-18(23)12-3-1-2-4-13(12)19(24)20(14)27-16/h1-4,9,11H,5-8,10H2
InChIKeyMGJXNQPFCBGSCR-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.35
Rot. Bonds4

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

oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (PubChem CID 126741228) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameoxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
PubChem CID126741228
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Nameoxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESO=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC1CCOCC1
InChIInChI=1S/C20H16O7/c21-15(10-17(22)26-11-5-7-25-8-6-11)16-9-14-18(23)12-3-1-2-4-13(12)19(24)20(14)27-16/h1-4,9,11H,5-8,10H2
InChIKeyMGJXNQPFCBGSCR-UHFFFAOYSA-N
XLogP2.35
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 118584401
2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129088934
[(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022154
2-(cyclopentylmethyl)benzo[f][1]benzofuran-4,9-dione
CID 10858879
oxan-4-yl 2-(4-aminophenyl)acetate
CID 61286946
[(3R)-oxolan-3-yl] 2-naphthalen-2-ylacetate
CID 95760140
potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate
CID 140912479
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
CID 118584436
oxan-4-yl 2-(4-hydroxyanilino)acetate
CID 61287147
2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione
CID 159036694
oxan-4-yl 2-[(2-amino-2-oxoethyl)amino]acetate
CID 107437004

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The IUPAC name of oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (CID 126741228) is oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.
What is the SMILES notation for oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The canonical SMILES for oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The InChIKey is MGJXNQPFCBGSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7/c21-15(10-17(22)26-11-5-7-25-8-6-11)16-9-14-18(23)12-3-1-2-4-13(12)19(24)20(14)27-16/h1-4,9,11H,5-8,10H2.
What are the key properties of oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate has a molecular weight of 368.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is sourced from PubChem (CID 126741228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).