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

C41H34Cl2FN3O7 — CID 5182203

About 8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5182203) has the molecular formula C41H34Cl2FN3O7 and a molecular weight of 770.64 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5182203
• Molecular Formula: C41H34Cl2FN3O7
• Molecular Weight: 770.64 g/mol
• Exact Mass: 769.18
• IUPAC Name: 8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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(CCc5ccc(O)cc5)C(=O)C42)C3c2cccc(F)c2O)cc1
• InChI: InChI=1S/C41H34Cl2FN3O7/c1-54-25-12-7-22(8-13-25)41-30(38(51)47(40(41)53)45-33-16-9-23(42)19-31(33)43)20-29-26(35(41)28-3-2-4-32(44)36(28)49)14-15-27-34(29)39(52)46(37(27)50)18-17-21-5-10-24(48)11-6-21/h2-14,16,19,27,29-30,34-35,45,48-49H,15,17-18,20H2,1H3
• InChIKey: LZLMLLRGASBWPM-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.64
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5182203) is 8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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(CCc5ccc(O)cc5)C(=O)C42)C3c2cccc(F)c2O)cc1.

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

The InChIKey is LZLMLLRGASBWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34Cl2FN3O7/c1-54-25-12-7-22(8-13-25)41-30(38(51)47(40(41)53)45-33-16-9-23(42)19-31(33)43)20-29-26(35(41)28-3-2-4-32(44)36(28)49)14-15-27-34(29)39(52)46(37(27)50)18-17-21-5-10-24(48)11-6-21/h2-14,16,19,27,29-30,34-35,45,48-49H,15,17-18,20H2,1H3.

What are the key properties of 8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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 770.64 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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 5182203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).