5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione

C22H18N2O3 — CID 1239259

IUPAC5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(Oc4cccc(N)c4)cc3C2=O)c(C)c1
InChIInChI=1S/C22H18N2O3/c1-13-6-9-20(14(2)10-13)24-21(25)18-8-7-17(12-19(18)22(24)26)27-16-5-3-4-15(23)11-16/h3-12H,23H2,1-2H3
InChIKeyVWLMKPNAAMXDDE-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.48
Rot. Bonds3

About 5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione

5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione (PubChem CID 1239259) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione
PubChem CID1239259
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(Oc4cccc(N)c4)cc3C2=O)c(C)c1
InChIInChI=1S/C22H18N2O3/c1-13-6-9-20(14(2)10-13)24-21(25)18-8-7-17(12-19(18)22(24)26)27-16-5-3-4-15(23)11-16/h3-12H,23H2,1-2H3
InChIKeyVWLMKPNAAMXDDE-UHFFFAOYSA-N
XLogP4.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione (CID 1239259) is 5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(Oc4cccc(N)c4)cc3C2=O)c(C)c1.
What is the InChIKey of 5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione?
The InChIKey is VWLMKPNAAMXDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-13-6-9-20(14(2)10-13)24-21(25)18-8-7-17(12-19(18)22(24)26)27-16-5-3-4-15(23)11-16/h3-12H,23H2,1-2H3.
What are the key properties of 5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione?
5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione has a molecular weight of 358.40 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenoxy)-2-(2,4-dimethylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 1239259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).