5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione

C21H17NO4 — CID 155529887

IUPAC5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1
InChIInChI=1S/C21H17NO4/c1-25-15-8-6-13(7-9-15)12-22-20(23)17-10-14-4-3-5-19(26-2)16(14)11-18(17)21(22)24/h3-11H,12H2,1-2H3
InChIKeyFIYNDGIWJHMDTF-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.65
Rot. Bonds4

About 5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione

5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione (PubChem CID 155529887) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione
PubChem CID155529887
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1
InChIInChI=1S/C21H17NO4/c1-25-15-8-6-13(7-9-15)12-22-20(23)17-10-14-4-3-5-19(26-2)16(14)11-18(17)21(22)24/h3-11H,12H2,1-2H3
InChIKeyFIYNDGIWJHMDTF-UHFFFAOYSA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione?
The IUPAC name of 5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione (CID 155529887) is 5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione?
The canonical SMILES for 5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1.
What is the InChIKey of 5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione?
The InChIKey is FIYNDGIWJHMDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-25-15-8-6-13(7-9-15)12-22-20(23)17-10-14-4-3-5-19(26-2)16(14)11-18(17)21(22)24/h3-11H,12H2,1-2H3.
What are the key properties of 5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione?
5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione has a molecular weight of 347.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155529887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).