8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C27H27BrCl2N2O6 — CID 3613316

About 8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3613316) has the molecular formula C27H27BrCl2N2O6 and a molecular weight of 626.33 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-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-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3613316
• Molecular Formula: C27H27BrCl2N2O6
• Molecular Weight: 626.33 g/mol
• Exact Mass: 624.04
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3C=Cc3ccc(O)c(OC)c3)C2C1=O
• InChI: InChI=1S/C27H27BrCl2N2O6/c1-3-10-31-22(34)16-7-6-15-17(21(16)23(31)35)12-26(29)24(36)32(13-28)25(37)27(26,30)18(15)8-4-14-5-9-19(33)20(11-14)38-2/h4-6,8-9,11,16-18,21,33H,3,7,10,12-13H2,1-2H3
• InChIKey: PQQLEDFRBLWMDK-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.33
LogP ≤ 5	4.07
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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-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-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3613316) is 8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-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-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-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-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3C=Cc3ccc(O)c(OC)c3)C2C1=O.

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

The InChIKey is PQQLEDFRBLWMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrCl2N2O6/c1-3-10-31-22(34)16-7-6-15-17(21(16)23(31)35)12-26(29)24(36)32(13-28)25(37)27(26,30)18(15)8-4-14-5-9-19(33)20(11-14)38-2/h4-6,8-9,11,16-18,21,33H,3,7,10,12-13H2,1-2H3.

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

8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 626.33 g/mol, XLogP of 4.07, 6 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-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3613316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).