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

C39H30ClFN4O8 — CID 5130049

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

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5130049) has the molecular formula C39H30ClFN4O8 and a molecular weight of 737.14 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5130049
• Molecular Formula: C39H30ClFN4O8
• Molecular Weight: 737.14 g/mol
• Exact Mass: 736.17
• IUPAC Name: 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cccc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O
• InChI: InChI=1S/C39H30ClFN4O8/c1-53-31-4-2-3-28(34(31)46)33-26-17-18-27-32(37(49)43(35(27)47)24-13-15-25(16-14-24)45(51)52)29(26)19-30-36(48)44(42-23-11-9-22(41)10-12-23)38(50)39(30,33)20-5-7-21(40)8-6-20/h2-17,27,29-30,32-33,42,46H,18-19H2,1H3
• InChIKey: KTOUPYRUPCMREX-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 159.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.14
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5130049) is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cccc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O.

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

The InChIKey is KTOUPYRUPCMREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30ClFN4O8/c1-53-31-4-2-3-28(34(31)46)33-26-17-18-27-32(37(49)43(35(27)47)24-13-15-25(16-14-24)45(51)52)29(26)19-30-36(48)44(42-23-11-9-22(41)10-12-23)38(50)39(30,33)20-5-7-21(40)8-6-20/h2-17,27,29-30,32-33,42,46H,18-19H2,1H3.

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

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 737.14 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5130049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).