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

C38H27ClFN3O7 — CID 4174648

About 8-(3-chlorophenyl)-6-(3-fluoro-4-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-(3-fluoro-4-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 4174648) has the molecular formula C38H27ClFN3O7 and a molecular weight of 692.10 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-6-(3-fluoro-4-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-(3-fluoro-4-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: 4174648
• Molecular Formula: C38H27ClFN3O7
• Molecular Weight: 692.10 g/mol
• Exact Mass: 691.15
• IUPAC Name: 8-(3-chlorophenyl)-6-(3-fluoro-4-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)C3c3ccc(O)c(F)c3)C2C(=O)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C38H27ClFN3O7/c39-22-8-4-9-23(17-22)42-35(46)29-19-28-26(13-14-27-32(28)36(47)41(34(27)45)24-10-5-11-25(18-24)43(49)50)33(20-12-15-31(44)30(40)16-20)38(29,37(42)48)21-6-2-1-3-7-21/h1-13,15-18,27-29,32-33,44H,14,19H2
• InChIKey: AVAYCZPVVFVUCG-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 138.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.10
LogP ≤ 5	6.46
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-(3-fluoro-4-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-(3-fluoro-4-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 4174648) is 8-(3-chlorophenyl)-6-(3-fluoro-4-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-(3-fluoro-4-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-(3-fluoro-4-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)C3c3ccc(O)c(F)c3)C2C(=O)N1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 8-(3-chlorophenyl)-6-(3-fluoro-4-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 AVAYCZPVVFVUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27ClFN3O7/c39-22-8-4-9-23(17-22)42-35(46)29-19-28-26(13-14-27-32(28)36(47)41(34(27)45)24-10-5-11-25(18-24)43(49)50)33(20-12-15-31(44)30(40)16-20)38(29,37(42)48)21-6-2-1-3-7-21/h1-13,15-18,27-29,32-33,44H,14,19H2.

What are the key properties of 8-(3-chlorophenyl)-6-(3-fluoro-4-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-(3-fluoro-4-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 692.10 g/mol, XLogP of 6.46, 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-(3-fluoro-4-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 4174648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).