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

C22H19NO3 — CID 155568792

IUPAC5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(c1ccc(C(C)C)cc1)C3=O
InChIInChI=1S/C22H19NO3/c1-13(2)14-7-9-16(10-8-14)23-21(24)18-11-15-5-4-6-20(26-3)17(15)12-19(18)22(23)25/h4-13H,1-3H3
InChIKeyXTAASDSYABSFOW-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.77
Rot. Bonds3

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

5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione (PubChem CID 155568792) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione
PubChem CID155568792
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(c1ccc(C(C)C)cc1)C3=O
InChIInChI=1S/C22H19NO3/c1-13(2)14-7-9-16(10-8-14)23-21(24)18-11-15-5-4-6-20(26-3)17(15)12-19(18)22(23)25/h4-13H,1-3H3
InChIKeyXTAASDSYABSFOW-UHFFFAOYSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione?
The IUPAC name of 5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione (CID 155568792) is 5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione?
The canonical SMILES for 5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione is COc1cccc2cc3c(cc12)C(=O)N(c1ccc(C(C)C)cc1)C3=O.
What is the InChIKey of 5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione?
The InChIKey is XTAASDSYABSFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-13(2)14-7-9-16(10-8-14)23-21(24)18-11-15-5-4-6-20(26-3)17(15)12-19(18)22(23)25/h4-13H,1-3H3.
What are the key properties of 5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione?
5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione has a molecular weight of 345.40 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-propan-2-ylphenyl)benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155568792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).