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

C38H28ClN3O7 — CID 4646032

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

8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4646032) has the molecular formula C38H28ClN3O7 and a molecular weight of 674.11 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4646032
• Molecular Formula: C38H28ClN3O7
• Molecular Weight: 674.11 g/mol
• Exact Mass: 673.16
• IUPAC Name: 8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccccc3O)C2C(=O)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C38H28ClN3O7/c39-22-10-6-11-23(18-22)41-35(45)30-20-29-26(16-17-28-32(29)36(46)40(34(28)44)24-12-7-13-25(19-24)42(48)49)33(27-14-4-5-15-31(27)43)38(30,37(41)47)21-8-2-1-3-9-21/h1-16,18-19,28-30,32-33,43H,17,20H2
• InChIKey: PVNQEPUTBLTXKK-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 138.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.11
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

The IUPAC name of 8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4646032) is 8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-2-(3-nitrophenyl)-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 8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccccc3O)C2C(=O)N1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is PVNQEPUTBLTXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28ClN3O7/c39-22-10-6-11-23(18-22)41-35(45)30-20-29-26(16-17-28-32(29)36(46)40(34(28)44)24-12-7-13-25(19-24)42(48)49)33(27-14-4-5-15-31(27)43)38(30,37(41)47)21-8-2-1-3-9-21/h1-16,18-19,28-30,32-33,43H,17,20H2.

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

8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-2-(3-nitrophenyl)-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 674.11 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-2-(3-nitrophenyl)-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 4646032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).