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

C42H41ClFN3O7 — CID 3294632

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

6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3294632) has the molecular formula C42H41ClFN3O7 and a molecular weight of 754.26 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3294632
• Molecular Formula: C42H41ClFN3O7
• Molecular Weight: 754.26 g/mol
• Exact Mass: 753.26
• IUPAC Name: 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C23c2ccc(Cl)cc2)cc(OC)c1O
• InChI: InChI=1S/C42H41ClFN3O7/c1-53-34-20-23(21-35(54-2)37(34)48)8-19-32-29-17-18-30-36(40(51)46(38(30)49)28-6-4-3-5-7-28)31(29)22-33-39(50)47(45-27-15-13-26(44)14-16-27)41(52)42(32,33)24-9-11-25(43)12-10-24/h8-17,19-21,28,30-33,36,45,48H,3-7,18,22H2,1-2H3
• InChIKey: YMFDKKBBMMVLKP-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.26
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3294632) is 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C23c2ccc(Cl)cc2)cc(OC)c1O.

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

The InChIKey is YMFDKKBBMMVLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41ClFN3O7/c1-53-34-20-23(21-35(54-2)37(34)48)8-19-32-29-17-18-30-36(40(51)46(38(30)49)28-6-4-3-5-7-28)31(29)22-33-39(50)47(45-27-15-13-26(44)14-16-27)41(52)42(32,33)24-9-11-25(43)12-10-24/h8-17,19-21,28,30-33,36,45,48H,3-7,18,22H2,1-2H3.

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

6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 754.26 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3294632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).