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

C35H30Cl2FN3O5 — CID 4172426

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

6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4172426) has the molecular formula C35H30Cl2FN3O5 and a molecular weight of 662.55 g/mol. Its IUPAC name is 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-propyl-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4172426
• Molecular Formula: C35H30Cl2FN3O5
• Molecular Weight: 662.55 g/mol
• Exact Mass: 661.15
• IUPAC Name: 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-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(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(O)cc3Cl)C2C1=O
• InChI: InChI=1S/C35H30Cl2FN3O5/c1-2-15-40-31(43)25-14-13-23-26(29(25)33(40)45)17-27-32(44)41(39-21-9-7-20(38)8-10-21)34(46)35(27,18-3-5-19(36)6-4-18)30(23)24-12-11-22(42)16-28(24)37/h3-13,16,25-27,29-30,39,42H,2,14-15,17H2,1H3
• InChIKey: ITMRXMXGDHFUME-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.55
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-propyl-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4172426) is 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-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 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-propyl-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-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(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(O)cc3Cl)C2C1=O.

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

The InChIKey is ITMRXMXGDHFUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl2FN3O5/c1-2-15-40-31(43)25-14-13-23-26(29(25)33(40)45)17-27-32(44)41(39-21-9-7-20(38)8-10-21)34(46)35(27,18-3-5-19(36)6-4-18)30(23)24-12-11-22(42)16-28(24)37/h3-13,16,25-27,29-30,39,42H,2,14-15,17H2,1H3.

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

6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-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 662.55 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-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 4172426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).