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

C44H39Cl2N3O7 — CID 4626520

About 8-(2,4-dichloroanilino)-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4626520) has the molecular formula C44H39Cl2N3O7 and a molecular weight of 792.72 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4626520
• Molecular Formula: C44H39Cl2N3O7
• Molecular Weight: 792.72 g/mol
• Exact Mass: 791.22
• IUPAC Name: 8-(2,4-dichloroanilino)-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(Cl)cc6Cl)C(=O)C5(c5ccc(OC)cc5)C4C=Cc4ccc(O)c(OC)c4)C3C2=O)cc1
• InChI: InChI=1S/C44H39Cl2N3O7/c1-4-24-5-12-28(13-6-24)48-40(51)31-17-16-30-32(39(31)42(48)53)23-34-41(52)49(47-36-19-11-27(45)22-35(36)46)43(54)44(34,26-9-14-29(55-2)15-10-26)33(30)18-7-25-8-20-37(50)38(21-25)56-3/h5-16,18-22,31-34,39,47,50H,4,17,23H2,1-3H3
• InChIKey: ABYUISMECOGVTM-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.72
LogP ≤ 5	8.01
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 8-(2,4-dichloroanilino)-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4626520) is 8-(2,4-dichloroanilino)-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(Cl)cc6Cl)C(=O)C5(c5ccc(OC)cc5)C4C=Cc4ccc(O)c(OC)c4)C3C2=O)cc1.

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

The InChIKey is ABYUISMECOGVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39Cl2N3O7/c1-4-24-5-12-28(13-6-24)48-40(51)31-17-16-30-32(39(31)42(48)53)23-34-41(52)49(47-36-19-11-27(45)22-35(36)46)43(54)44(34,26-9-14-29(55-2)15-10-26)33(30)18-7-25-8-20-37(50)38(21-25)56-3/h5-16,18-22,31-34,39,47,50H,4,17,23H2,1-3H3.

What are the key properties of 8-(2,4-dichloroanilino)-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 792.72 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 4626520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).