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

C49H40Cl2FN3O8 — CID 3536874

About 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3536874) has the molecular formula C49H40Cl2FN3O8 and a molecular weight of 888.78 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3536874
• Molecular Formula: C49H40Cl2FN3O8
• Molecular Weight: 888.78 g/mol
• Exact Mass: 887.22
• IUPAC Name: 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccc(C=Cc6cc(OC)ccc6OC)cc5)C(=O)C42)C3c2cccc(F)c2O)cc1
• InChI: InChI=1S/C49H40Cl2FN3O8/c1-61-31-16-11-28(12-17-31)49-37(46(58)55(48(49)60)53-40-21-13-29(50)24-38(40)51)25-36-33(43(49)35-5-4-6-39(52)44(35)56)19-20-34-42(36)47(59)54(45(34)57)30-14-8-26(9-15-30)7-10-27-23-32(62-2)18-22-41(27)63-3/h4-19,21-24,34,36-37,42-43,53,56H,20,25H2,1-3H3
• InChIKey: NGDKFCUCXLIMNU-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.78
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3536874) is 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-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-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccc(C=Cc6cc(OC)ccc6OC)cc5)C(=O)C42)C3c2cccc(F)c2O)cc1.

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

The InChIKey is NGDKFCUCXLIMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40Cl2FN3O8/c1-61-31-16-11-28(12-17-31)49-37(46(58)55(48(49)60)53-40-21-13-29(50)24-38(40)51)25-36-33(43(49)35-5-4-6-39(52)44(35)56)19-20-34-42(36)47(59)54(45(34)57)30-14-8-26(9-15-30)7-10-27-23-32(62-2)18-22-41(27)63-3/h4-19,21-24,34,36-37,42-43,53,56H,20,25H2,1-3H3.

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

8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 888.78 g/mol, XLogP of 9.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3536874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).