9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one

C21H16O6 — CID 86123002

IUPAC9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one
SMILESCOc1cc2cc3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)OC(=O)C3
InChIInChI=1S/C21H16O6/c1-23-16-7-12-5-13-8-19(22)27-21(13)20(14(12)9-17(16)24-2)11-3-4-15-18(6-11)26-10-25-15/h3-7,9H,8,10H2,1-2H3
InChIKeyGMWLGUKPUHJMNT-UHFFFAOYSA-N
MW364.35 g/mol
LogP3.71
Rot. Bonds3

About 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one

9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one (PubChem CID 86123002) has the molecular formula C21H16O6 and a molecular weight of 364.35 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one
PubChem CID86123002
Molecular FormulaC21H16O6
Molecular Weight364.35 g/mol
Exact Mass364.09
IUPAC Name9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one
SMILESCOc1cc2cc3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)OC(=O)C3
InChIInChI=1S/C21H16O6/c1-23-16-7-12-5-13-8-19(22)27-21(13)20(14(12)9-17(16)24-2)11-3-4-15-18(6-11)26-10-25-15/h3-7,9H,8,10H2,1-2H3
InChIKeyGMWLGUKPUHJMNT-UHFFFAOYSA-N
XLogP3.71
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one with MolForge

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

Launch Full Analysis

Related Compounds

5-(6,7-dimethoxy-2,3-dimethylnaphthalen-1-yl)-1,3-benzodioxole
CID 71340713
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline
CID 23296085
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
CID 90317230
4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 11122050
5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
CID 139827013
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
5-(3,4-dimethoxyphenyl)-9-methoxy-[1]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 162850692
9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one
CID 139511907
8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 46918853
[9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate
CID 139511912
4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 54329762
9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529965

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one (CID 86123002) is 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one is COc1cc2cc3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)OC(=O)C3.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is GMWLGUKPUHJMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6/c1-23-16-7-12-5-13-8-19(22)27-21(13)20(14(12)9-17(16)24-2)11-3-4-15-18(6-11)26-10-25-15/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one?
9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 364.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 86123002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).