2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H23BrN2O3 — CID 4090511

IUPAC2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(CNc3ccc(Oc4ccc(Br)cc4)cc3)C(=O)C2C1
InChIInChI=1S/C22H23BrN2O3/c1-14-2-11-19-20(12-14)22(27)25(21(19)26)13-24-16-5-9-18(10-6-16)28-17-7-3-15(23)4-8-17/h3-10,14,19-20,24H,2,11-13H2,1H3
InChIKeyLDALHFVGDABISL-UHFFFAOYSA-N
MW443.34 g/mol
LogP5.03
Rot. Bonds5

About 2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 4090511) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is 2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID4090511
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(CNc3ccc(Oc4ccc(Br)cc4)cc3)C(=O)C2C1
InChIInChI=1S/C22H23BrN2O3/c1-14-2-11-19-20(12-14)22(27)25(21(19)26)13-24-16-5-9-18(10-6-16)28-17-7-3-15(23)4-8-17/h3-10,14,19-20,24H,2,11-13H2,1H3
InChIKeyLDALHFVGDABISL-UHFFFAOYSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 55.03
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 2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 4090511) is 2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(CNc3ccc(Oc4ccc(Br)cc4)cc3)C(=O)C2C1.
What is the InChIKey of 2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LDALHFVGDABISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-14-2-11-19-20(12-14)22(27)25(21(19)26)13-24-16-5-9-18(10-6-16)28-17-7-3-15(23)4-8-17/h3-10,14,19-20,24H,2,11-13H2,1H3.
What are the key properties of 2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 443.34 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenoxy)anilino]methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 4090511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).