4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one

C21H16O6 — CID 11122050

IUPAC4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1ccc2cc3c(c(-c4ccc5c(c4)OCO5)c2c1OC)C(=O)OC3
InChIInChI=1S/C21H16O6/c1-23-15-6-4-11-7-13-9-25-21(22)19(13)17(18(11)20(15)24-2)12-3-5-14-16(8-12)27-10-26-14/h3-8H,9-10H2,1-2H3
InChIKeyBBEFSDNXXNECSY-UHFFFAOYSA-N
MW364.35 g/mol
LogP3.92
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one

4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 11122050) has the molecular formula C21H16O6 and a molecular weight of 364.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID11122050
Molecular FormulaC21H16O6
Molecular Weight364.35 g/mol
Exact Mass364.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1ccc2cc3c(c(-c4ccc5c(c4)OCO5)c2c1OC)C(=O)OC3
InChIInChI=1S/C21H16O6/c1-23-15-6-4-11-7-13-9-25-21(22)19(13)17(18(11)20(15)24-2)12-3-5-14-16(8-12)27-10-26-14/h3-8H,9-10H2,1-2H3
InChIKeyBBEFSDNXXNECSY-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one
CID 54081891
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
9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one
CID 86123002
6,7-dimethoxy-4-quinolin-7-yl-1H-benzo[f][2]benzofuran-3-one
CID 171059418
2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one
CID 11834369
5-(6,7-dimethoxy-2,3-dimethylnaphthalen-1-yl)-1,3-benzodioxole
CID 71340713
4-(3,5-dimethoxyphenyl)-1H-benzo[f][2]benzofuran-3-one
CID 25058711
(3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one
CID 102136261
4-[4-[ethyl(2-methoxyethyl)amino]phenyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 165394147
4-(1,3-benzodioxol-5-yl)-7,8-dimethoxynaphthalen-2-ol
CID 102203361
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
CID 90317230

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 11122050) is 4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one is COc1ccc2cc3c(c(-c4ccc5c(c4)OCO5)c2c1OC)C(=O)OC3.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is BBEFSDNXXNECSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6/c1-23-15-6-4-11-7-13-9-25-21(22)19(13)17(18(11)20(15)24-2)12-3-5-14-16(8-12)27-10-26-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 364.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 11122050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).