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

C30H27BrCl2N2O6 — CID 4168296

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

2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4168296) has the molecular formula C30H27BrCl2N2O6 and a molecular weight of 662.36 g/mol. Its IUPAC name is 2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4168296
• Molecular Formula: C30H27BrCl2N2O6
• Molecular Weight: 662.36 g/mol
• Exact Mass: 660.04
• IUPAC Name: 2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)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(OCCO)cc3)C2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C30H27BrCl2N2O6/c31-16-35-27(39)29(32)14-22-20(24(30(29,33)28(35)40)18-6-8-19(9-7-18)41-13-12-36)10-11-21-23(22)26(38)34(25(21)37)15-17-4-2-1-3-5-17/h1-10,21-24,36H,11-16H2
• InChIKey: WKXSMTARVFOQLF-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.36
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
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-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4168296) is 2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)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(OCCO)cc3)C2C(=O)N1Cc1ccccc1.

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

The InChIKey is WKXSMTARVFOQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrCl2N2O6/c31-16-35-27(39)29(32)14-22-20(24(30(29,33)28(35)40)18-6-8-19(9-7-18)41-13-12-36)10-11-21-23(22)26(38)34(25(21)37)15-17-4-2-1-3-5-17/h1-10,21-24,36H,11-16H2.

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

2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 662.36 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4168296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).