10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one

C21H17NO5 — CID 5273796

IUPAC10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one
SMILESCOc1ccc(-c2c3c(cc4ccc5c(c24)OCO5)C(=O)NC3)cc1OC
InChIInChI=1S/C21H17NO5/c1-24-15-5-3-12(8-17(15)25-2)18-14-9-22-21(23)13(14)7-11-4-6-16-20(19(11)18)27-10-26-16/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyUJOQKCXTEOWXBW-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.50
Rot. Bonds3

About 10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one

10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one (PubChem CID 5273796) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one.

Molecular Properties

Compound Name10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one
PubChem CID5273796
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one
SMILESCOc1ccc(-c2c3c(cc4ccc5c(c24)OCO5)C(=O)NC3)cc1OC
InChIInChI=1S/C21H17NO5/c1-24-15-5-3-12(8-17(15)25-2)18-14-9-22-21(23)13(14)7-11-4-6-16-20(19(11)18)27-10-26-16/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyUJOQKCXTEOWXBW-UHFFFAOYSA-N
XLogP3.50
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one?
The IUPAC name of 10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one (CID 5273796) is 10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one.
What is the SMILES notation for 10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one?
The canonical SMILES for 10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one is COc1ccc(-c2c3c(cc4ccc5c(c24)OCO5)C(=O)NC3)cc1OC.
What is the InChIKey of 10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one?
The InChIKey is UJOQKCXTEOWXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-24-15-5-3-12(8-17(15)25-2)18-14-9-22-21(23)13(14)7-11-4-6-16-20(19(11)18)27-10-26-16/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one?
10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one has a molecular weight of 363.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dimethoxyphenyl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one is sourced from PubChem (CID 5273796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).