potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate

C18H13KO8 — CID 140912479

IUPACpotassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cc2c(o1)C(=O)c1ccccc1C2=O)OCC(O)CO.[K+]
InChIInChI=1S/C18H14O8.K/c19-7-9(20)8-25-15(22)6-13(21)14-5-12-16(23)10-3-1-2-4-11(10)17(24)18(12)26-14;/h1-6,9,19-21H,7-8H2;/q;+1/p-1/b13-6-;
InChIKeyYVEZIISAWPQBTD-FJMCHERXSA-M
MW396.39 g/mol
LogP-3.34
Rot. Bonds5

About potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate

potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate (PubChem CID 140912479) has the molecular formula C18H13KO8 and a molecular weight of 396.39 g/mol. Its IUPAC name is potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namepotassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate
PubChem CID140912479
Molecular FormulaC18H13KO8
Molecular Weight396.39 g/mol
Exact Mass396.02
IUPAC Namepotassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cc2c(o1)C(=O)c1ccccc1C2=O)OCC(O)CO.[K+]
InChIInChI=1S/C18H14O8.K/c19-7-9(20)8-25-15(22)6-13(21)14-5-12-16(23)10-3-1-2-4-11(10)17(24)18(12)26-14;/h1-6,9,19-21H,7-8H2;/q;+1/p-1/b13-6-;
InChIKeyYVEZIISAWPQBTD-FJMCHERXSA-M
XLogP-3.34
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 5-3.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate 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

2,3-dihydroxypropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate;(2R,3R,4R,5S)-octane-1,2,3,4,5-pentol
CID 158232281
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
CID 118584436
4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate
CID 144975850
2-propanoyloxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022158
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate
CID 118584439
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
oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 126741228
(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
CID 66561261
2-aminobenzo[f][1]benzofuran-4,9-dione
CID 123549190

Frequently Asked Questions

What is the IUPAC name of potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate?
The IUPAC name of potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate (CID 140912479) is potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate?
The canonical SMILES for potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate is O=C(/C=C(\[O-])c1cc2c(o1)C(=O)c1ccccc1C2=O)OCC(O)CO.[K+].
What is the InChIKey of potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate?
The InChIKey is YVEZIISAWPQBTD-FJMCHERXSA-M. The full InChI is InChI=1S/C18H14O8.K/c19-7-9(20)8-25-15(22)6-13(21)14-5-12-16(23)10-3-1-2-4-11(10)17(24)18(12)26-14;/h1-6,9,19-21H,7-8H2;/q;+1/p-1/b13-6-;.
What are the key properties of potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate?
potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate has a molecular weight of 396.39 g/mol, XLogP of -3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 140912479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).