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

C35H31ClFN3O6 — CID 4144617

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

6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4144617) has the molecular formula C35H31ClFN3O6 and a molecular weight of 644.10 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4144617
• Molecular Formula: C35H31ClFN3O6
• Molecular Weight: 644.10 g/mol
• Exact Mass: 643.19
• IUPAC Name: 6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-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(C)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O
• InChI: InChI=1S/C35H31ClFN3O6/c1-3-46-27-6-4-5-24(30(27)41)29-22-15-16-23-28(33(44)39(2)31(23)42)25(22)17-26-32(43)40(38-21-13-11-20(37)12-14-21)34(45)35(26,29)18-7-9-19(36)10-8-18/h4-15,23,25-26,28-29,38,41H,3,16-17H2,1-2H3
• InChIKey: VCBCLHNDOFHITN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.10
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
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 6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4144617) is 6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-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 6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-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(C)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O.

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

The InChIKey is VCBCLHNDOFHITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFN3O6/c1-3-46-27-6-4-5-24(30(27)41)29-22-15-16-23-28(33(44)39(2)31(23)42)25(22)17-26-32(43)40(38-21-13-11-20(37)12-14-21)34(45)35(26,29)18-7-9-19(36)10-8-18/h4-15,23,25-26,28-29,38,41H,3,16-17H2,1-2H3.

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

6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 644.10 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4144617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).