methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate

C14H8O5 — CID 66561096

IUPACmethyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H8O5/c1-18-14(17)10-6-9-11(15)7-4-2-3-5-8(7)12(16)13(9)19-10/h2-6H,1H3
InChIKeyLEYVNYRJADEBDK-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.84
Rot. Bonds1

About methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate

methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate (PubChem CID 66561096) has the molecular formula C14H8O5 and a molecular weight of 256.21 g/mol. Its IUPAC name is methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate
PubChem CID66561096
Molecular FormulaC14H8O5
Molecular Weight256.21 g/mol
Exact Mass256.04
IUPAC Namemethyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H8O5/c1-18-14(17)10-6-9-11(15)7-4-2-3-5-8(7)12(16)13(9)19-10/h2-6H,1H3
InChIKeyLEYVNYRJADEBDK-UHFFFAOYSA-N
XLogP1.84
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate?
The IUPAC name of methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate (CID 66561096) is methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate is COC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate?
The InChIKey is LEYVNYRJADEBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O5/c1-18-14(17)10-6-9-11(15)7-4-2-3-5-8(7)12(16)13(9)19-10/h2-6H,1H3.
What are the key properties of methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate?
methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate has a molecular weight of 256.21 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,9-dioxobenzo[f][1]benzofuran-2-carboxylate is sourced from PubChem (CID 66561096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).