6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H27Cl2N3O8 — CID 4659746

About 6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4659746) has the molecular formula C34H27Cl2N3O8 and a molecular weight of 676.51 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4659746
• Molecular Formula: C34H27Cl2N3O8
• Molecular Weight: 676.51 g/mol
• Exact Mass: 675.12
• IUPAC Name: 6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C43)C(c3ccc(OCc4ccccc4)cc3O)C2(Cl)C1=O
• InChI: InChI=1S/C34H27Cl2N3O8/c1-37-31(43)33(35)16-25-22(13-14-24-27(25)30(42)38(29(24)41)19-7-9-20(10-8-19)39(45)46)28(34(33,36)32(37)44)23-12-11-21(15-26(23)40)47-17-18-5-3-2-4-6-18/h2-13,15,24-25,27-28,40H,14,16-17H2,1H3
• InChIKey: ONUIJMFWDYGYJH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4659746) is 6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C43)C(c3ccc(OCc4ccccc4)cc3O)C2(Cl)C1=O.

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

The InChIKey is ONUIJMFWDYGYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2N3O8/c1-37-31(43)33(35)16-25-22(13-14-24-27(25)30(42)38(29(24)41)19-7-9-20(10-8-19)39(45)46)28(34(33,36)32(37)44)23-12-11-21(15-26(23)40)47-17-18-5-3-2-4-6-18/h2-13,15,24-25,27-28,40H,14,16-17H2,1H3.

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

6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 676.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4659746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).