6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid

C21H18O8 — CID 129088954

IUPAC6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
SMILESO=C(O)CCCCCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18O8/c22-15(11-18(25)28-9-5-1-2-8-17(23)24)16-10-14-19(26)12-6-3-4-7-13(12)20(27)21(14)29-16/h3-4,6-7,10H,1-2,5,8-9,11H2,(H,23,24)
InChIKeyXOXJLEYAWNHBAU-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.82
Rot. Bonds9

About 6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid

6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid (PubChem CID 129088954) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is 6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
PubChem CID129088954
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
SMILESO=C(O)CCCCCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18O8/c22-15(11-18(25)28-9-5-1-2-8-17(23)24)16-10-14-19(26)12-6-3-4-7-13(12)20(27)21(14)29-16/h3-4,6-7,10H,1-2,5,8-9,11H2,(H,23,24)
InChIKeyXOXJLEYAWNHBAU-UHFFFAOYSA-N
XLogP2.82
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid
CID 139393968
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
oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 126741228
2,3-dihydro-1H-tetrazol-5-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022556
4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid
CID 102122299
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
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
CID 118584436

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid?
The IUPAC name of 6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid (CID 129088954) is 6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid.
What is the SMILES notation for 6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid?
The canonical SMILES for 6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid is O=C(O)CCCCCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid?
The InChIKey is XOXJLEYAWNHBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O8/c22-15(11-18(25)28-9-5-1-2-8-17(23)24)16-10-14-19(26)12-6-3-4-7-13(12)20(27)21(14)29-16/h3-4,6-7,10H,1-2,5,8-9,11H2,(H,23,24).
What are the key properties of 6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid?
6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid has a molecular weight of 398.37 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid is sourced from PubChem (CID 129088954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).