5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione

C21H17NO5 — CID 19353223

IUPAC5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione
SMILESCOc1ccc(-c2c3c(cc4ccc(OC)c(OC)c24)C(=O)NC3=O)cc1
InChIInChI=1S/C21H17NO5/c1-25-13-7-4-11(5-8-13)16-17-12(6-9-15(26-2)19(17)27-3)10-14-18(16)21(24)22-20(14)23/h4-10H,1-3H3,(H,22,23,24)
InChIKeyQXCFJTVHARGKAD-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.42
Rot. Bonds4

About 5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione

5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione (PubChem CID 19353223) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione
PubChem CID19353223
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione
SMILESCOc1ccc(-c2c3c(cc4ccc(OC)c(OC)c24)C(=O)NC3=O)cc1
InChIInChI=1S/C21H17NO5/c1-25-13-7-4-11(5-8-13)16-17-12(6-9-15(26-2)19(17)27-3)10-14-18(16)21(24)22-20(14)23/h4-10H,1-3H3,(H,22,23,24)
InChIKeyQXCFJTVHARGKAD-UHFFFAOYSA-N
XLogP3.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione?
The IUPAC name of 5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione (CID 19353223) is 5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione?
The canonical SMILES for 5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione is COc1ccc(-c2c3c(cc4ccc(OC)c(OC)c24)C(=O)NC3=O)cc1.
What is the InChIKey of 5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione?
The InChIKey is QXCFJTVHARGKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-25-13-7-4-11(5-8-13)16-17-12(6-9-15(26-2)19(17)27-3)10-14-18(16)21(24)22-20(14)23/h4-10H,1-3H3,(H,22,23,24).
What are the key properties of 5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione?
5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione has a molecular weight of 363.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-4-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 19353223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).