2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C32H31Cl2FN2O5 — CID 4225205

About 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4225205) has the molecular formula C32H31Cl2FN2O5 and a molecular weight of 613.51 g/mol. Its IUPAC name is 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4225205
• Molecular Formula: C32H31Cl2FN2O5
• Molecular Weight: 613.51 g/mol
• Exact Mass: 612.16
• IUPAC Name: 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(C)c1O
• InChI: InChI=1S/C32H31Cl2FN2O5/c1-15-12-17(13-16(2)25(15)38)24-20-10-11-21-23(27(40)37(26(21)39)30(3,4)5)22(20)14-31(33)28(41)36(29(42)32(24,31)34)19-8-6-18(35)7-9-19/h6-10,12-13,21-24,38H,11,14H2,1-5H3
• InChIKey: YRLYBJBZEWDYHG-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.51
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4225205) is 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(C)c1O.

What is the InChIKey of 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is YRLYBJBZEWDYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2FN2O5/c1-15-12-17(13-16(2)25(15)38)24-20-10-11-21-23(27(40)37(26(21)39)30(3,4)5)22(20)14-31(33)28(41)36(29(42)32(24,31)34)19-8-6-18(35)7-9-19/h6-10,12-13,21-24,38H,11,14H2,1-5H3.

What are the key properties of 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 613.51 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4225205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).