5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione

C21H15BrN2O3 — CID 2259942

IUPAC5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H15BrN2O3/c22-14-6-11-18-19(12-14)21(26)24(20(18)25)13-23-15-7-9-17(10-8-15)27-16-4-2-1-3-5-16/h1-12,23H,13H2
InChIKeyYNQGMOKEPYEVRP-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.91
Rot. Bonds5

About 5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione

5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione (PubChem CID 2259942) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione
PubChem CID2259942
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H15BrN2O3/c22-14-6-11-18-19(12-14)21(26)24(20(18)25)13-23-15-7-9-17(10-8-15)27-16-4-2-1-3-5-16/h1-12,23H,13H2
InChIKeyYNQGMOKEPYEVRP-UHFFFAOYSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.91
H-Bond Donors ≤ 51
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-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione (CID 2259942) is 5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1CNc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione?
The InChIKey is YNQGMOKEPYEVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c22-14-6-11-18-19(12-14)21(26)24(20(18)25)13-23-15-7-9-17(10-8-15)27-16-4-2-1-3-5-16/h1-12,23H,13H2.
What are the key properties of 5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione?
5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione has a molecular weight of 423.27 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 2259942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).