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

C35H31Cl2N3O8 — CID 4656541

About 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-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-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4656541) has the molecular formula C35H31Cl2N3O8 and a molecular weight of 692.55 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-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-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4656541
• Molecular Formula: C35H31Cl2N3O8
• Molecular Weight: 692.55 g/mol
• Exact Mass: 691.15
• IUPAC Name: 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-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(O)C(=O)C42)C3c2ccccc2OCCO)cc1
• InChI: InChI=1S/C35H31Cl2N3O8/c1-47-20-9-6-18(7-10-20)35-25(32(43)39(34(35)45)38-27-13-8-19(36)16-26(27)37)17-24-21(11-12-23-29(24)33(44)40(46)31(23)42)30(35)22-4-2-3-5-28(22)48-15-14-41/h2-11,13,16,23-25,29-30,38,41,46H,12,14-15,17H2,1H3
• InChIKey: USBNPHIHOUANHJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.55
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-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-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4656541) is 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-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-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-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-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-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(O)C(=O)C42)C3c2ccccc2OCCO)cc1.

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

The InChIKey is USBNPHIHOUANHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N3O8/c1-47-20-9-6-18(7-10-20)35-25(32(43)39(34(35)45)38-27-13-8-19(36)16-26(27)37)17-24-21(11-12-23-29(24)33(44)40(46)31(23)42)30(35)22-4-2-3-5-28(22)48-15-14-41/h2-11,13,16,23-25,29-30,38,41,46H,12,14-15,17H2,1H3.

What are the key properties of 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-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-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-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 692.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-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 4656541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).