2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C46H34ClN3O6 — CID 4174647

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4174647) has the molecular formula C46H34ClN3O6 and a molecular weight of 760.25 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4174647
• Molecular Formula: C46H34ClN3O6
• Molecular Weight: 760.25 g/mol
• Exact Mass: 759.21
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cccc(C2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)c1O
• InChI: InChI=1S/C46H34ClN3O6/c1-25-9-7-14-33(40(25)51)39-31-21-22-32-38(44(54)49(42(32)52)29-19-17-26(18-20-29)41-48-36-15-5-6-16-37(36)56-41)34(31)24-35-43(53)50(30-13-8-12-28(47)23-30)45(55)46(35,39)27-10-3-2-4-11-27/h2-21,23,32,34-35,38-39,51H,22,24H2,1H3
• InChIKey: NAXYAOXOZNTVAG-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 121.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.25
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4174647) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cccc(C2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)c1O.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is NAXYAOXOZNTVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34ClN3O6/c1-25-9-7-14-33(40(25)51)39-31-21-22-32-38(44(54)49(42(32)52)29-19-17-26(18-20-29)41-48-36-15-5-6-16-37(36)56-41)34(31)24-35-43(53)50(30-13-8-12-28(47)23-30)45(55)46(35,39)27-10-3-2-4-11-27/h2-21,23,32,34-35,38-39,51H,22,24H2,1H3.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 760.25 g/mol, XLogP of 8.53, 5 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]-8-(3-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4174647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).