2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione

C29H17BrO8 — CID 159036694

IUPAC2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.CC(=O)c1oc2c(c1CBr)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9BrO4.C14H8O4/c1-7(17)14-10(6-16)11-12(18)8-4-2-3-5-9(8)13(19)15(11)20-14;1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-5H,6H2,1H3;2-6H,1H3
InChIKeyJVNSWXUWOFVTTE-UHFFFAOYSA-N
MW573.35 g/mol
LogP5.41
Rot. Bonds3

About 2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione

2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 159036694) has the molecular formula C29H17BrO8 and a molecular weight of 573.35 g/mol. Its IUPAC name is 2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID159036694
Molecular FormulaC29H17BrO8
Molecular Weight573.35 g/mol
Exact Mass572.01
IUPAC Name2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.CC(=O)c1oc2c(c1CBr)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9BrO4.C14H8O4/c1-7(17)14-10(6-16)11-12(18)8-4-2-3-5-9(8)13(19)15(11)20-14;1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-5H,6H2,1H3;2-6H,1H3
InChIKeyJVNSWXUWOFVTTE-UHFFFAOYSA-N
XLogP5.41
TPSA128.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.35
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione 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

4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate
CID 123834934
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione
CID 134544093
2-(4-ethylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
CID 155515077
2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid
CID 167616535
2-propanoyloxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022158
2-acetyl-6-(methoxymethoxy)benzo[g][1]benzofuran-4,5-dione
CID 177435085
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
CID 118584436
2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129088934
2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione
CID 155535701
methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
CID 157110792

Frequently Asked Questions

What is the IUPAC name of 2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione (CID 159036694) is 2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione is CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.CC(=O)c1oc2c(c1CBr)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is JVNSWXUWOFVTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrO4.C14H8O4/c1-7(17)14-10(6-16)11-12(18)8-4-2-3-5-9(8)13(19)15(11)20-14;1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-5H,6H2,1H3;2-6H,1H3.
What are the key properties of 2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione?
2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 573.35 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 159036694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).