6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C32H21Cl3F2N2O5 — CID 3334547

About 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3334547) has the molecular formula C32H21Cl3F2N2O5 and a molecular weight of 657.88 g/mol. Its IUPAC name is 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3334547
• Molecular Formula: C32H21Cl3F2N2O5
• Molecular Weight: 657.88 g/mol
• Exact Mass: 656.05
• IUPAC Name: 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccc(O)c(F)c3)C2C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H21Cl3F2N2O5/c33-16-2-6-18(7-3-16)38-27(41)21-11-10-20-22(25(21)28(38)42)14-31(34)29(43)39(19-8-4-17(36)5-9-19)30(44)32(31,35)26(20)15-1-12-24(40)23(37)13-15/h1-10,12-13,21-22,25-26,40H,11,14H2
• InChIKey: JHUSIUPITPBASD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.88
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3334547) is 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccc(O)c(F)c3)C2C(=O)N1c1ccc(Cl)cc1.

What is the InChIKey of 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is JHUSIUPITPBASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Cl3F2N2O5/c33-16-2-6-18(7-3-16)38-27(41)21-11-10-20-22(25(21)28(38)42)14-31(34)29(43)39(19-8-4-17(36)5-9-19)30(44)32(31,35)26(20)15-1-12-24(40)23(37)13-15/h1-10,12-13,21-22,25-26,40H,11,14H2.

What are the key properties of 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 657.88 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3334547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).