4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

C26H25BrCl2N2O7 — CID 4096112

About 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 4096112) has the molecular formula C26H25BrCl2N2O7 and a molecular weight of 628.30 g/mol. Its IUPAC name is 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
• PubChem CID: 4096112
• Molecular Formula: C26H25BrCl2N2O7
• Molecular Weight: 628.30 g/mol
• Exact Mass: 626.02
• IUPAC Name: 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C26H25BrCl2N2O7/c1-12-9-13(4-7-17(12)32)20-14-5-6-15-19(22(36)30(21(15)35)8-2-3-18(33)34)16(14)10-25(28)23(37)31(11-27)24(38)26(20,25)29/h4-5,7,9,15-16,19-20,32H,2-3,6,8,10-11H2,1H3,(H,33,34)
• InChIKey: MMXKTHPQECLTPX-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 132.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.30
LogP ≤ 5	3.28
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 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 4096112) is 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is Cc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)ccc1O.

What is the InChIKey of 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The InChIKey is MMXKTHPQECLTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrCl2N2O7/c1-12-9-13(4-7-17(12)32)20-14-5-6-15-19(22(36)30(21(15)35)8-2-3-18(33)34)16(14)10-25(28)23(37)31(11-27)24(38)26(20,25)29/h4-5,7,9,15-16,19-20,32H,2-3,6,8,10-11H2,1H3,(H,33,34).

What are the key properties of 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 628.30 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 4096112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).