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

C25H25BrCl2N2O6 — CID 5107386

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

8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5107386) has the molecular formula C25H25BrCl2N2O6 and a molecular weight of 600.29 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-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-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5107386
• Molecular Formula: C25H25BrCl2N2O6
• Molecular Weight: 600.29 g/mol
• Exact Mass: 598.03
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(CC)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C25H25BrCl2N2O6/c1-3-29-20(32)14-7-6-13-15(18(14)21(29)33)10-24(27)22(34)30(11-26)23(35)25(24,28)19(13)12-5-8-16(31)17(9-12)36-4-2/h5-6,8-9,14-15,18-19,31H,3-4,7,10-11H2,1-2H3
• InChIKey: BQBPYUFFABDTOJ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.29
LogP ≤ 5	3.52
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 8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-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-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5107386) is 8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-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-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-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-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(CC)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)ccc1O.

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

The InChIKey is BQBPYUFFABDTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrCl2N2O6/c1-3-29-20(32)14-7-6-13-15(18(14)21(29)33)10-24(27)22(34)30(11-26)23(35)25(24,28)19(13)12-5-8-16(31)17(9-12)36-4-2/h5-6,8-9,14-15,18-19,31H,3-4,7,10-11H2,1-2H3.

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

8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 600.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5107386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).