8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid

C15H10O7 — CID 156761592

IUPAC8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2cc3c(c(OC)c12)C(=O)OC3=O
InChIInChI=1S/C15H10O7/c1-20-9-5-7(13(16)17)3-6-4-8-11(12(21-2)10(6)9)15(19)22-14(8)18/h3-5H,1-2H3,(H,16,17)
InChIKeyQXDTUBNHOATGCC-UHFFFAOYSA-N
MW302.24 g/mol
LogP1.87
Rot. Bonds3

About 8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid

8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid (PubChem CID 156761592) has the molecular formula C15H10O7 and a molecular weight of 302.24 g/mol. Its IUPAC name is 8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid
PubChem CID156761592
Molecular FormulaC15H10O7
Molecular Weight302.24 g/mol
Exact Mass302.04
IUPAC Name8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2cc3c(c(OC)c12)C(=O)OC3=O
InChIInChI=1S/C15H10O7/c1-20-9-5-7(13(16)17)3-6-4-8-11(12(21-2)10(6)9)15(19)22-14(8)18/h3-5H,1-2H3,(H,16,17)
InChIKeyQXDTUBNHOATGCC-UHFFFAOYSA-N
XLogP1.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid
CID 155525328
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
8-methoxy-5H-furo[3,4-f][2]benzofuran-1,3,7-trione
CID 23247475
4-hydroxy-5,7-dimethoxynaphthalene-2-carboxylic acid
CID 73013811
3-hydroxy-1,6,8-trimethoxynaphthalene-2-carboxylic acid
CID 621352
3-(2-chlorophenyl)-4,5-dimethoxybenzoic acid
CID 82039088
1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate
CID 88675058
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethoxybenzoic acid
CID 117414574
3-(2-aminophenyl)-4,5-dimethoxybenzoic acid
CID 82038920
2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid
CID 142642742
5-[4-(3,5-dicarboxyphenyl)-2,3,5,6-tetramethoxyphenyl]benzene-1,3-dicarboxylic acid
CID 163207086

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid?
The IUPAC name of 8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid (CID 156761592) is 8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid.
What is the SMILES notation for 8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid?
The canonical SMILES for 8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid is COc1cc(C(=O)O)cc2cc3c(c(OC)c12)C(=O)OC3=O.
What is the InChIKey of 8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid?
The InChIKey is QXDTUBNHOATGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O7/c1-20-9-5-7(13(16)17)3-6-4-8-11(12(21-2)10(6)9)15(19)22-14(8)18/h3-5H,1-2H3,(H,16,17).
What are the key properties of 8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid?
8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid has a molecular weight of 302.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-1,3-dioxobenzo[f][2]benzofuran-6-carboxylic acid is sourced from PubChem (CID 156761592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).