methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate

C34H26O13 — CID 157110792

IUPACmethyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C(C)(OC)OC)oc2c1C(=O)c1ccccc1C2=O.COC(=O)c1c(C(C)=O)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16O7.C16H10O6/c1-18(23-3,24-4)16-12(17(21)22-2)11-13(19)9-7-5-6-8-10(9)14(20)15(11)25-16;1-7(17)14-11(16(20)21-2)10-12(18)8-5-3-4-6-9(8)13(19)15(10)22-14/h5-8H,1-4H3;3-6H,1-2H3
InChIKeyAGVBAACWTONDDW-UHFFFAOYSA-N
MW642.57 g/mol
LogP4.35
Rot. Bonds6

About methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate

methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate (PubChem CID 157110792) has the molecular formula C34H26O13 and a molecular weight of 642.57 g/mol. Its IUPAC name is methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
PubChem CID157110792
Molecular FormulaC34H26O13
Molecular Weight642.57 g/mol
Exact Mass642.14
IUPAC Namemethyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C(C)(OC)OC)oc2c1C(=O)c1ccccc1C2=O.COC(=O)c1c(C(C)=O)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16O7.C16H10O6/c1-18(23-3,24-4)16-12(17(21)22-2)11-13(19)9-7-5-6-8-10(9)14(20)15(11)25-16;1-7(17)14-11(16(20)21-2)10-12(18)8-5-3-4-6-9(8)13(19)15(10)22-14/h5-8H,1-4H3;3-6H,1-2H3
InChIKeyAGVBAACWTONDDW-UHFFFAOYSA-N
XLogP4.35
TPSA182.69 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate with MolForge

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Related Compounds

2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione
CID 159082472
methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
CID 118300484
2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate
CID 123834934
3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
CID 1046630
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione
CID 144900904
2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione
CID 159036694
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
CID 3337957
N-cyclopentyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
CID 2142312
methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate
CID 15365553
2-methyl-N-(3-methylbutyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
CID 701360

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate?
The IUPAC name of methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate (CID 157110792) is methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate is COC(=O)c1c(C(C)(OC)OC)oc2c1C(=O)c1ccccc1C2=O.COC(=O)c1c(C(C)=O)oc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate?
The InChIKey is AGVBAACWTONDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7.C16H10O6/c1-18(23-3,24-4)16-12(17(21)22-2)11-13(19)9-7-5-6-8-10(9)14(20)15(11)25-16;1-7(17)14-11(16(20)21-2)10-12(18)8-5-3-4-6-9(8)13(19)15(10)22-14/h5-8H,1-4H3;3-6H,1-2H3.
What are the key properties of methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate?
methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate has a molecular weight of 642.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate is sourced from PubChem (CID 157110792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).