3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate

C22H23NO9 — CID 144975850

IUPAC3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate
SMILESCOCCCOC(=O)C(N)CO.O=CCC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H8O5.C7H15NO4/c16-6-5-11(17)12-7-10-13(18)8-3-1-2-4-9(8)14(19)15(10)20-12;1-11-3-2-4-12-7(10)6(8)5-9/h1-4,6-7H,5H2;6,9H,2-5,8H2,1H3
InChIKeyAANUJZCLJWKHCA-UHFFFAOYSA-N
MW445.42 g/mol
LogP0.71
Rot. Bonds9

About 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate

3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate (PubChem CID 144975850) has the molecular formula C22H23NO9 and a molecular weight of 445.42 g/mol. Its IUPAC name is 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate
PubChem CID144975850
Molecular FormulaC22H23NO9
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate
SMILESCOCCCOC(=O)C(N)CO.O=CCC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H8O5.C7H15NO4/c16-6-5-11(17)12-7-10-13(18)8-3-1-2-4-9(8)14(19)15(10)20-12;1-11-3-2-4-12-7(10)6(8)5-9/h1-4,6-7H,5H2;6,9H,2-5,8H2,1H3
InChIKeyAANUJZCLJWKHCA-UHFFFAOYSA-N
XLogP0.71
TPSA163.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate with MolForge

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Related Compounds

2-propanoyloxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022158
6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
CID 129088954
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129088934
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid
CID 139393968
4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 118584401
3-methoxypropyl (2S)-2-amino-4-phenylbutanoate
CID 104983520
[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate
CID 118584439
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
CID 118584436
2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione
CID 121336220

Frequently Asked Questions

What is the IUPAC name of 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate?
The IUPAC name of 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate (CID 144975850) is 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate.
What is the SMILES notation for 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate?
The canonical SMILES for 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate is COCCCOC(=O)C(N)CO.O=CCC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate?
The InChIKey is AANUJZCLJWKHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O5.C7H15NO4/c16-6-5-11(17)12-7-10-13(18)8-3-1-2-4-9(8)14(19)15(10)20-12;1-11-3-2-4-12-7(10)6(8)5-9/h1-4,6-7H,5H2;6,9H,2-5,8H2,1H3.
What are the key properties of 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate?
3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate has a molecular weight of 445.42 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanal;3-methoxypropyl 2-amino-3-hydroxypropanoate is sourced from PubChem (CID 144975850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).