5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid

C22H18O10 — CID 139393968

IUPAC5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)OCCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18O10/c23-15(11-19(27)31-9-8-30-18(26)7-3-6-17(24)25)16-10-14-20(28)12-4-1-2-5-13(12)21(29)22(14)32-16/h1-2,4-5,10H,3,6-9,11H2,(H,24,25)
InChIKeyIOFSMELVXOJDKU-UHFFFAOYSA-N
MW442.38 g/mol
LogP1.97
Rot. Bonds10

About 5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid

5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid (PubChem CID 139393968) has the molecular formula C22H18O10 and a molecular weight of 442.38 g/mol. Its IUPAC name is 5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid
PubChem CID139393968
Molecular FormulaC22H18O10
Molecular Weight442.38 g/mol
Exact Mass442.09
IUPAC Name5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)OCCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18O10/c23-15(11-19(27)31-9-8-30-18(26)7-3-6-17(24)25)16-10-14-20(28)12-4-1-2-5-13(12)21(29)22(14)32-16/h1-2,4-5,10H,3,6-9,11H2,(H,24,25)
InChIKeyIOFSMELVXOJDKU-UHFFFAOYSA-N
XLogP1.97
TPSA154.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid 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

6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
CID 129088954
2-propanoyloxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022158
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
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
2,3-dihydro-1H-tetrazol-5-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022556
oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 126741228
4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
tert-butyl 4-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxypiperidine-1-carboxylate
CID 126741235
[(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022154
bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate
CID 21120719
bis(3-phenylpropyl) hexanedioate
CID 59854363

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid (CID 139393968) is 5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid is O=C(O)CCCC(=O)OCCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid?
The InChIKey is IOFSMELVXOJDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O10/c23-15(11-19(27)31-9-8-30-18(26)7-3-6-17(24)25)16-10-14-20(28)12-4-1-2-5-13(12)21(29)22(14)32-16/h1-2,4-5,10H,3,6-9,11H2,(H,24,25).
What are the key properties of 5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid?
5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid has a molecular weight of 442.38 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 139393968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).