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

C35H30ClFN2O5 — CID 4088607

About 8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-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)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4088607) has the molecular formula C35H30ClFN2O5 and a molecular weight of 613.09 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-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)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4088607
• Molecular Formula: C35H30ClFN2O5
• Molecular Weight: 613.09 g/mol
• Exact Mass: 612.18
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-6a-methyl-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(c6ccc(F)c(Cl)c6)C(=O)C5(C)C4c4ccc(O)cc4)C3C2=O)cc1
• InChI: InChI=1S/C35H30ClFN2O5/c1-3-18-4-8-20(9-5-18)38-31(41)24-14-13-23-25(29(24)33(38)43)17-26-32(42)39(21-10-15-28(37)27(36)16-21)34(44)35(26,2)30(23)19-6-11-22(40)12-7-19/h4-13,15-16,24-26,29-30,40H,3,14,17H2,1-2H3
• InChIKey: FLZVVAAOUFLVGJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.09
LogP ≤ 5	6.18
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 8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-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)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4088607) is 8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-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)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-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)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-6a-methyl-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(c6ccc(F)c(Cl)c6)C(=O)C5(C)C4c4ccc(O)cc4)C3C2=O)cc1.

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

The InChIKey is FLZVVAAOUFLVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClFN2O5/c1-3-18-4-8-20(9-5-18)38-31(41)24-14-13-23-25(29(24)33(38)43)17-26-32(42)39(21-10-15-28(37)27(36)16-21)34(44)35(26,2)30(23)19-6-11-22(40)12-7-19/h4-13,15-16,24-26,29-30,40H,3,14,17H2,1-2H3.

What are the key properties of 8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-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)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-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 613.09 g/mol, XLogP of 6.18, 4 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)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-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 4088607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).