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

C33H25BrCl2FN3O5 — CID 5198779

About 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-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-fluoro-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5198779) has the molecular formula C33H25BrCl2FN3O5 and a molecular weight of 713.39 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-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-fluoro-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5198779
• Molecular Formula: C33H25BrCl2FN3O5
• Molecular Weight: 713.39 g/mol
• Exact Mass: 711.03
• IUPAC Name: 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3cccc(F)c3O)C2C(=O)N1c1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/C33H25BrCl2FN3O5/c34-16-39-30(44)32(35)15-23-20(26(33(32,36)31(39)45)22-7-4-8-24(37)27(22)41)13-14-21-25(23)29(43)40(28(21)42)19-11-9-18(10-12-19)38-17-5-2-1-3-6-17/h1-13,21,23,25-26,38,41H,14-16H2
• InChIKey: WCHLKDCVFHGASQ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.39
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-fluoro-2-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-fluoro-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5198779) is 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-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-fluoro-2-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-fluoro-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3cccc(F)c3O)C2C(=O)N1c1ccc(Nc2ccccc2)cc1.

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

The InChIKey is WCHLKDCVFHGASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrCl2FN3O5/c34-16-39-30(44)32(35)15-23-20(26(33(32,36)31(39)45)22-7-4-8-24(37)27(22)41)13-14-21-25(23)29(43)40(28(21)42)19-11-9-18(10-12-19)38-17-5-2-1-3-6-17/h1-13,21,23,25-26,38,41H,14-16H2.

What are the key properties of 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-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-fluoro-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 713.39 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5198779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).