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'}

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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).