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

C36H29Cl2N3O8 — CID 4282693

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

2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4282693) has the molecular formula C36H29Cl2N3O8 and a molecular weight of 702.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4282693
• Molecular Formula: C36H29Cl2N3O8
• Molecular Weight: 702.55 g/mol
• Exact Mass: 701.13
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)C3C2CC2(Cl)C(=O)N(C)C(=O)C12Cl
• InChI: InChI=1S/C36H29Cl2N3O8/c1-40-33(45)35(37)16-22-20(29(36(35,38)34(40)46)28-25(47-2)14-19(42)15-26(28)48-3)12-13-21-27(22)32(44)41(31(21)43)18-10-8-17(9-11-18)30-39-23-6-4-5-7-24(23)49-30/h4-12,14-15,21-22,27,29,42H,13,16H2,1-3H3
• InChIKey: FZNLZQREQQEYJN-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 139.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.55
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4282693) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)C3C2CC2(Cl)C(=O)N(C)C(=O)C12Cl.

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

The InChIKey is FZNLZQREQQEYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Cl2N3O8/c1-40-33(45)35(37)16-22-20(29(36(35,38)34(40)46)28-25(47-2)14-19(42)15-26(28)48-3)12-13-21-27(22)32(44)41(31(21)43)18-10-8-17(9-11-18)30-39-23-6-4-5-7-24(23)49-30/h4-12,14-15,21-22,27,29,42H,13,16H2,1-3H3.

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

2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 702.55 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4282693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).