6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H31ClN2O5 — CID 3311458

About 6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3311458) has the molecular formula C35H31ClN2O5 and a molecular weight of 595.10 g/mol. Its IUPAC name is 6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3311458
• Molecular Formula: C35H31ClN2O5
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.19
• IUPAC Name: 6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6ccccc6)C(=O)C5(C)C4c4ccc(O)cc4Cl)C3C2=O)cc1
• InChI: InChI=1S/C35H31ClN2O5/c1-3-19-9-11-21(12-10-19)37-31(40)25-16-15-23-26(29(25)33(37)42)18-27-32(41)38(20-7-5-4-6-8-20)34(43)35(27,2)30(23)24-14-13-22(39)17-28(24)36/h4-15,17,25-27,29-30,39H,3,16,18H2,1-2H3
• InChIKey: RBNBFHGLWYZGAC-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3311458) is 6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6ccccc6)C(=O)C5(C)C4c4ccc(O)cc4Cl)C3C2=O)cc1.

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

The InChIKey is RBNBFHGLWYZGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O5/c1-3-19-9-11-21(12-10-19)37-31(40)25-16-15-23-26(29(25)33(37)42)18-27-32(41)38(20-7-5-4-6-8-20)34(43)35(27,2)30(23)24-14-13-22(39)17-28(24)36/h4-15,17,25-27,29-30,39H,3,16,18H2,1-2H3.

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

6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 595.10 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3311458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).