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

C28H20Cl2F2N2O7 — CID 3527317

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

methyl 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 3527317) has the molecular formula C28H20Cl2F2N2O7 and a molecular weight of 605.38 g/mol. Its IUPAC name is methyl 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 3527317
• Molecular Formula: C28H20Cl2F2N2O7
• Molecular Weight: 605.38 g/mol
• Exact Mass: 604.06
• IUPAC Name: methyl 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3cccc(F)c3O)C2C1=O
• InChI: InChI=1S/C28H20Cl2F2N2O7/c1-41-26(40)34-22(36)15-10-9-14-17(19(15)23(34)37)11-27(29)24(38)33(13-7-5-12(31)6-8-13)25(39)28(27,30)20(14)16-3-2-4-18(32)21(16)35/h2-9,15,17,19-20,35H,10-11H2,1H3
• InChIKey: XPGRVJBXWOFWFI-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.38
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (CID 3527317) is methyl 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

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

The canonical SMILES for methyl 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3cccc(F)c3O)C2C1=O.

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

The InChIKey is XPGRVJBXWOFWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F2N2O7/c1-41-26(40)34-22(36)15-10-9-14-17(19(15)23(34)37)11-27(29)24(38)33(13-7-5-12(31)6-8-13)25(39)28(27,30)20(14)16-3-2-4-18(32)21(16)35/h2-9,15,17,19-20,35H,10-11H2,1H3.

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

methyl 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 605.38 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 3527317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).