5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione

C21H15NO6 — CID 139827013

IUPAC5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
SMILESCOc1ccc(-c2c3c(cc4cc5c(cc24)OCO5)C(=O)NC3=O)cc1OC
InChIInChI=1S/C21H15NO6/c1-25-14-4-3-10(6-15(14)26-2)18-12-8-17-16(27-9-28-17)7-11(12)5-13-19(18)21(24)22-20(13)23/h3-8H,9H2,1-2H3,(H,22,23,24)
InChIKeyFYDHRQFJXCLMQA-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.14
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione

5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione (PubChem CID 139827013) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
PubChem CID139827013
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
SMILESCOc1ccc(-c2c3c(cc4cc5c(cc24)OCO5)C(=O)NC3=O)cc1OC
InChIInChI=1S/C21H15NO6/c1-25-14-4-3-10(6-15(14)26-2)18-12-8-17-16(27-9-28-17)7-11(12)5-13-19(18)21(24)22-20(13)23/h3-8H,9H2,1-2H3,(H,22,23,24)
InChIKeyFYDHRQFJXCLMQA-UHFFFAOYSA-N
XLogP3.14
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
CID 139827026
5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
CID 139827057
5-(3,4-dimethoxyphenyl)-9-methoxy-[1]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 162850692
5-(6,7-dimethoxy-2,3-dimethylnaphthalen-1-yl)-1,3-benzodioxole
CID 71340713
5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole
CID 11440150
9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one
CID 86123002
5-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]isochromen-7-one
CID 11100364
4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-1H-pyridin-2-one
CID 44545014
4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione
CID 77461232
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
CID 90317230
2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
CID 102238774
(6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 97045976

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione (CID 139827013) is 5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione is COc1ccc(-c2c3c(cc4cc5c(cc24)OCO5)C(=O)NC3=O)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione?
The InChIKey is FYDHRQFJXCLMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c1-25-14-4-3-10(6-15(14)26-2)18-12-8-17-16(27-9-28-17)7-11(12)5-13-19(18)21(24)22-20(13)23/h3-8H,9H2,1-2H3,(H,22,23,24).
What are the key properties of 5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione?
5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione has a molecular weight of 377.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione is sourced from PubChem (CID 139827013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).