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

C37H32ClFN2O7 — CID 4656542

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

2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4656542) has the molecular formula C37H32ClFN2O7 and a molecular weight of 671.12 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-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: 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4656542
• Molecular Formula: C37H32ClFN2O7
• Molecular Weight: 671.12 g/mol
• Exact Mass: 670.19
• IUPAC Name: 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc(C(C)=O)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)c1O
• InChI: InChI=1S/C37H32ClFN2O7/c1-4-48-29-7-5-6-24(32(29)43)31-22-13-14-23-30(35(46)40(33(23)44)20-10-8-19(9-11-20)18(2)42)25(22)17-26-34(45)41(36(47)37(26,31)3)21-12-15-28(39)27(38)16-21/h5-13,15-16,23,25-26,30-31,43H,4,14,17H2,1-3H3
• InChIKey: PHEWDJUOMVSMCX-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.12
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-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 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4656542) is 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-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 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-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 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc(C(C)=O)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)c1O.

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

The InChIKey is PHEWDJUOMVSMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClFN2O7/c1-4-48-29-7-5-6-24(32(29)43)31-22-13-14-23-30(35(46)40(33(23)44)20-10-8-19(9-11-20)18(2)42)25(22)17-26-34(45)41(36(47)37(26,31)3)21-12-15-28(39)27(38)16-21/h5-13,15-16,23,25-26,30-31,43H,4,14,17H2,1-3H3.

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

2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-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 671.12 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-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 4656542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).