(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid

C15H8O5 — CID 66561261

IUPAC(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H8O5/c16-12(17)6-5-8-7-11-13(18)9-3-1-2-4-10(9)14(19)15(11)20-8/h1-7H,(H,16,17)/b6-5+
InChIKeyHJGPUHBGONUOGN-AATRIKPKSA-N
MW268.22 g/mol
LogP2.15
Rot. Bonds2

About (E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid

(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid (PubChem CID 66561261) has the molecular formula C15H8O5 and a molecular weight of 268.22 g/mol. Its IUPAC name is (E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
PubChem CID66561261
Molecular FormulaC15H8O5
Molecular Weight268.22 g/mol
Exact Mass268.04
IUPAC Name(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H8O5/c16-12(17)6-5-8-7-11-13(18)9-3-1-2-4-10(9)14(19)15(11)20-8/h1-7H,(H,16,17)/b6-5+
InChIKeyHJGPUHBGONUOGN-AATRIKPKSA-N
XLogP2.15
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid (CID 66561261) is (E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid?
The InChIKey is HJGPUHBGONUOGN-AATRIKPKSA-N. The full InChI is InChI=1S/C15H8O5/c16-12(17)6-5-8-7-11-13(18)9-3-1-2-4-10(9)14(19)15(11)20-8/h1-7H,(H,16,17)/b6-5+.
What are the key properties of (E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid?
(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid has a molecular weight of 268.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 66561261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).