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

C27H20BrCl3N2O5 — CID 3271935

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

8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3271935) has the molecular formula C27H20BrCl3N2O5 and a molecular weight of 638.73 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3271935
• Molecular Formula: C27H20BrCl3N2O5
• Molecular Weight: 638.73 g/mol
• Exact Mass: 635.96
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-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)C3c3ccc(O)cc3Cl)C2C(=O)N1c1ccccc1
• InChI: InChI=1S/C27H20BrCl3N2O5/c28-12-32-24(37)26(30)11-18-15(21(27(26,31)25(32)38)16-7-6-14(34)10-19(16)29)8-9-17-20(18)23(36)33(22(17)35)13-4-2-1-3-5-13/h1-8,10,17-18,20-21,34H,9,11-12H2
• InChIKey: UTQOSPNLBAOFNH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3271935) is 8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-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)C3c3ccc(O)cc3Cl)C2C(=O)N1c1ccccc1.

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

The InChIKey is UTQOSPNLBAOFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrCl3N2O5/c28-12-32-24(37)26(30)11-18-15(21(27(26,31)25(32)38)16-7-6-14(34)10-19(16)29)8-9-17-20(18)23(36)33(22(17)35)13-4-2-1-3-5-13/h1-8,10,17-18,20-21,34H,9,11-12H2.

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

8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 638.73 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3271935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).