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

C30H28ClFN2O5 — CID 5169403

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

8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5169403) has the molecular formula C30H28ClFN2O5 and a molecular weight of 551.01 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-2-propyl-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-(2-hydroxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5169403
• Molecular Formula: C30H28ClFN2O5
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.17
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)C4(C)C3c3ccccc3O)C2C1=O
• InChI: InChI=1S/C30H28ClFN2O5/c1-3-12-33-26(36)18-10-9-16-19(24(18)28(33)38)14-20-27(37)34(15-8-11-22(32)21(31)13-15)29(39)30(20,2)25(16)17-6-4-5-7-23(17)35/h4-9,11,13,18-20,24-25,35H,3,10,12,14H2,1-2H3
• InChIKey: JKYFCJJVBINGSS-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	4.83
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)-6-(2-hydroxyphenyl)-6a-methyl-2-propyl-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-(2-hydroxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5169403) is 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-2-propyl-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-(2-hydroxyphenyl)-6a-methyl-2-propyl-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-(2-hydroxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)C4(C)C3c3ccccc3O)C2C1=O.

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

The InChIKey is JKYFCJJVBINGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN2O5/c1-3-12-33-26(36)18-10-9-16-19(24(18)28(33)38)14-20-27(37)34(15-8-11-22(32)21(31)13-15)29(39)30(20,2)25(16)17-6-4-5-7-23(17)35/h4-9,11,13,18-20,24-25,35H,3,10,12,14H2,1-2H3.

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

8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 551.01 g/mol, XLogP of 4.83, 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)-6-(2-hydroxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5169403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).