2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate

C19H16O6 — CID 118584436

IUPAC2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
SMILESCC(C)COC(=O)/C=C(\O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O6/c1-10(2)9-24-16(21)8-14(20)15-7-13-17(22)11-5-3-4-6-12(11)18(23)19(13)25-15/h3-8,10,20H,9H2,1-2H3/b14-8-
InChIKeyJTHAFIUTXPEFTD-ZSOIEALJSA-N
MW340.33 g/mol
LogP3.15
Rot. Bonds4

About 2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate

2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate (PubChem CID 118584436) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
PubChem CID118584436
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
SMILESCC(C)COC(=O)/C=C(\O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O6/c1-10(2)9-24-16(21)8-14(20)15-7-13-17(22)11-5-3-4-6-12(11)18(23)19(13)25-15/h3-8,10,20H,9H2,1-2H3/b14-8-
InChIKeyJTHAFIUTXPEFTD-ZSOIEALJSA-N
XLogP3.15
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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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
potassium (Z)-3-(2,3-dihydroxypropoxy)-1-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxoprop-1-en-1-olate
CID 140912479
4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate
CID 144975853
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
2-propanoyloxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022158
[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate
CID 118584439
(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
CID 66561261
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
6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
CID 129088954
5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid
CID 139393968

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate?
The IUPAC name of 2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate (CID 118584436) is 2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for 2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate?
The canonical SMILES for 2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate is CC(C)COC(=O)/C=C(\O)c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate?
The InChIKey is JTHAFIUTXPEFTD-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H16O6/c1-10(2)9-24-16(21)8-14(20)15-7-13-17(22)11-5-3-4-6-12(11)18(23)19(13)25-15/h3-8,10,20H,9H2,1-2H3/b14-8-.
What are the key properties of 2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate?
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate has a molecular weight of 340.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 118584436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).