methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate

C35H29ClFN3O8 — CID 4179496

About methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate

methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 4179496) has the molecular formula C35H29ClFN3O8 and a molecular weight of 674.08 g/mol. Its IUPAC name is methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 4179496
• Molecular Formula: C35H29ClFN3O8
• Molecular Weight: 674.08 g/mol
• Exact Mass: 673.16
• IUPAC Name: methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(OC)c(O)c3)C2C1=O
• InChI: InChI=1S/C35H29ClFN3O8/c1-47-27-14-3-17(15-26(27)41)29-22-12-13-23-28(32(44)39(30(23)42)34(46)48-2)24(22)16-25-31(43)40(38-21-10-8-20(37)9-11-21)33(45)35(25,29)18-4-6-19(36)7-5-18/h3-12,14-15,23-25,28-29,38,41H,13,16H2,1-2H3
• InChIKey: WHASCDADJCBFOC-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.08
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?

The IUPAC name of methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (CID 4179496) is methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

What is the SMILES notation for methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?

The canonical SMILES for methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(OC)c(O)c3)C2C1=O.

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

The InChIKey is WHASCDADJCBFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClFN3O8/c1-47-27-14-3-17(15-26(27)41)29-22-12-13-23-28(32(44)39(30(23)42)34(46)48-2)24(22)16-25-31(43)40(38-21-10-8-20(37)9-11-21)33(45)35(25,29)18-4-6-19(36)7-5-18/h3-12,14-15,23-25,28-29,38,41H,13,16H2,1-2H3.

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

methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 674.08 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 4179496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).