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

C41H26Cl2F5N3O6 — CID 4185038

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4185038) has the molecular formula C41H26Cl2F5N3O6 and a molecular weight of 822.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4185038
• Molecular Formula: C41H26Cl2F5N3O6
• Molecular Weight: 822.57 g/mol
• Exact Mass: 821.11
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(C)c1O
• InChI: InChI=1S/C41H26Cl2F5N3O6/c1-16-13-19(14-17(2)34(16)52)27-21-11-12-22-26(37(54)50(36(22)53)20-9-7-18(8-10-20)35-49-24-5-3-4-6-25(24)57-35)23(21)15-40(42)38(55)51(39(56)41(27,40)43)33-31(47)29(45)28(44)30(46)32(33)48/h3-11,13-14,22-23,26-27,52H,12,15H2,1-2H3
• InChIKey: ZTUQGDWOSIOZQE-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 121.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.57
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4185038) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(C)c1O.

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

The InChIKey is ZTUQGDWOSIOZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26Cl2F5N3O6/c1-16-13-19(14-17(2)34(16)52)27-21-11-12-22-26(37(54)50(36(22)53)20-9-7-18(8-10-20)35-49-24-5-3-4-6-25(24)57-35)23(21)15-40(42)38(55)51(39(56)41(27,40)43)33-31(47)29(45)28(44)30(46)32(33)48/h3-11,13-14,22-23,26-27,52H,12,15H2,1-2H3.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 822.57 g/mol, XLogP of 8.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4185038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).