7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione

C18H8O7 — CID 163799436

IUPAC7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione
SMILESO=C1Cc2ccc(C(=O)c3ccc4c(c3)C(=O)OC4=O)cc2C(=O)O1
InChIInChI=1S/C18H8O7/c19-14-7-8-1-2-9(5-12(8)17(22)24-14)15(20)10-3-4-11-13(6-10)18(23)25-16(11)21/h1-6H,7H2
InChIKeyNDSBKQWXUDVQTB-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.47
Rot. Bonds2

About 7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione

7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione (PubChem CID 163799436) has the molecular formula C18H8O7 and a molecular weight of 336.26 g/mol. Its IUPAC name is 7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione
PubChem CID163799436
Molecular FormulaC18H8O7
Molecular Weight336.26 g/mol
Exact Mass336.03
IUPAC Name7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione
SMILESO=C1Cc2ccc(C(=O)c3ccc4c(c3)C(=O)OC4=O)cc2C(=O)O1
InChIInChI=1S/C18H8O7/c19-14-7-8-1-2-9(5-12(8)17(22)24-14)15(20)10-3-4-11-13(6-10)18(23)25-16(11)21/h1-6H,7H2
InChIKeyNDSBKQWXUDVQTB-UHFFFAOYSA-N
XLogP1.47
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione 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 7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione?
The IUPAC name of 7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione (CID 163799436) is 7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione.
What is the SMILES notation for 7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione?
The canonical SMILES for 7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione is O=C1Cc2ccc(C(=O)c3ccc4c(c3)C(=O)OC4=O)cc2C(=O)O1.
What is the InChIKey of 7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione?
The InChIKey is NDSBKQWXUDVQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O7/c19-14-7-8-1-2-9(5-12(8)17(22)24-14)15(20)10-3-4-11-13(6-10)18(23)25-16(11)21/h1-6H,7H2.
What are the key properties of 7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione?
7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione has a molecular weight of 336.26 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione is sourced from PubChem (CID 163799436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).