1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate

C18H14O7 — CID 88675058

IUPAC1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.O=C(O)c1ccc2c3c(ccc2c1)C(=O)OC3=O
InChIInChI=1S/C13H6O5.C5H8O2/c14-11(15)7-2-3-8-6(5-7)1-4-9-10(8)13(17)18-12(9)16;1-4(2)5(6)7-3/h1-5H,(H,14,15);1H2,2-3H3
InChIKeyAQGUGTPIUPBGMC-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.58
Rot. Bonds2

About 1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate

1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate (PubChem CID 88675058) has the molecular formula C18H14O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is 1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate
PubChem CID88675058
Molecular FormulaC18H14O7
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Name1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.O=C(O)c1ccc2c3c(ccc2c1)C(=O)OC3=O
InChIInChI=1S/C13H6O5.C5H8O2/c14-11(15)7-2-3-8-6(5-7)1-4-9-10(8)13(17)18-12(9)16;1-4(2)5(6)7-3/h1-5H,(H,14,15);1H2,2-3H3
InChIKeyAQGUGTPIUPBGMC-UHFFFAOYSA-N
XLogP2.58
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of 1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate (CID 88675058) is 1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for 1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.O=C(O)c1ccc2c3c(ccc2c1)C(=O)OC3=O.
What is the InChIKey of 1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate?
The InChIKey is AQGUGTPIUPBGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6O5.C5H8O2/c14-11(15)7-2-3-8-6(5-7)1-4-9-10(8)13(17)18-12(9)16;1-4(2)5(6)7-3/h1-5H,(H,14,15);1H2,2-3H3.
What are the key properties of 1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate?
1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate has a molecular weight of 342.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxobenzo[e][2]benzofuran-7-carboxylic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88675058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).