8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H29ClFIN2O5 — CID 4695240

About 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4695240) has the molecular formula C35H29ClFIN2O5 and a molecular weight of 738.98 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4695240
• Molecular Formula: C35H29ClFIN2O5
• Molecular Weight: 738.98 g/mol
• Exact Mass: 738.08
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)cc(C)c1O
• InChI: InChI=1S/C35H29ClFIN2O5/c1-16-12-18(13-17(2)30(16)41)29-22-9-10-23-28(33(44)39(31(23)42)20-6-4-19(38)5-7-20)24(22)15-25-32(43)40(34(45)35(25,29)3)21-8-11-27(37)26(36)14-21/h4-9,11-14,23-25,28-29,41H,10,15H2,1-3H3
• InChIKey: LPPGEQHEQBXQBO-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.98
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4695240) is 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-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-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)cc(C)c1O.

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

The InChIKey is LPPGEQHEQBXQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClFIN2O5/c1-16-12-18(13-17(2)30(16)41)29-22-9-10-23-28(33(44)39(31(23)42)20-6-4-19(38)5-7-20)24(22)15-25-32(43)40(34(45)35(25,29)3)21-8-11-27(37)26(36)14-21/h4-9,11-14,23-25,28-29,41H,10,15H2,1-3H3.

What are the key properties of 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 738.98 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4695240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).