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

C42H34Cl2IN3O6 — CID 5060693

About 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-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-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5060693) has the molecular formula C42H34Cl2IN3O6 and a molecular weight of 874.56 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-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-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5060693
• Molecular Formula: C42H34Cl2IN3O6
• Molecular Weight: 874.56 g/mol
• Exact Mass: 873.09
• IUPAC Name: 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O
• InChI: InChI=1S/C42H34Cl2IN3O6/c1-3-5-22-6-4-7-30(37(22)49)36-28-17-18-29-35(40(52)47(38(29)50)26-13-11-25(45)12-14-26)31(28)21-32-39(51)48(46-34-19-10-24(43)20-33(34)44)41(53)42(32,36)23-8-15-27(54-2)16-9-23/h3-4,6-17,19-20,29,31-32,35-36,46,49H,1,5,18,21H2,2H3
• InChIKey: ONUVBPRQDGKAHP-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.56
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-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-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5060693) is 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-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-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-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-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C32c2ccc(OC)cc2)c1O.

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

The InChIKey is ONUVBPRQDGKAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2IN3O6/c1-3-5-22-6-4-7-30(37(22)49)36-28-17-18-29-35(40(52)47(38(29)50)26-13-11-25(45)12-14-26)31(28)21-32-39(51)48(46-34-19-10-24(43)20-33(34)44)41(53)42(32,36)23-8-15-27(54-2)16-9-23/h3-4,6-17,19-20,29,31-32,35-36,46,49H,1,5,18,21H2,2H3.

What are the key properties of 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-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-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-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 874.56 g/mol, XLogP of 8.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-iodophenyl)-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 5060693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).