2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H30BrCl2N3O6 — CID 3675829

About 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3675829) has the molecular formula C35H30BrCl2N3O6 and a molecular weight of 739.45 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3675829
• Molecular Formula: C35H30BrCl2N3O6
• Molecular Weight: 739.45 g/mol
• Exact Mass: 737.07
• IUPAC Name: 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C35H30BrCl2N3O6/c1-2-47-27-16-19(8-15-26(27)42)29-23-13-14-24-28(25(23)17-34(37)32(45)40(18-36)33(46)35(29,34)38)31(44)41(30(24)43)22-11-9-21(10-12-22)39-20-6-4-3-5-7-20/h3-13,15-16,24-25,28-29,39,42H,2,14,17-18H2,1H3
• InChIKey: XAGPUHPSMMCXRK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.45
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3675829) is 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)ccc1O.

What is the InChIKey of 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is XAGPUHPSMMCXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BrCl2N3O6/c1-2-47-27-16-19(8-15-26(27)42)29-23-13-14-24-28(25(23)17-34(37)32(45)40(18-36)33(46)35(29,34)38)31(44)41(30(24)43)22-11-9-21(10-12-22)39-20-6-4-3-5-7-20/h3-13,15-16,24-25,28-29,39,42H,2,14,17-18H2,1H3.

What are the key properties of 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 739.45 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3675829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).