3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid

C31H27Cl2FN2O8 — CID 3604601

About 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 3604601) has the molecular formula C31H27Cl2FN2O8 and a molecular weight of 645.47 g/mol. Its IUPAC name is 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 3604601
• Molecular Formula: C31H27Cl2FN2O8
• Molecular Weight: 645.47 g/mol
• Exact Mass: 644.11
• IUPAC Name: 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccc(OCCO)cc3)C2C1=O
• InChI: InChI=1S/C31H27Cl2FN2O8/c32-30-15-22-20(9-10-21-24(22)27(41)35(26(21)40)12-11-23(38)39)25(16-1-7-19(8-2-16)44-14-13-37)31(30,33)29(43)36(28(30)42)18-5-3-17(34)4-6-18/h1-9,21-22,24-25,37H,10-15H2,(H,38,39)
• InChIKey: GLQLXGLXGPOCSN-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.47
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
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 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 3604601) is 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid.

What is the SMILES notation for 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The canonical SMILES for 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccc(OCCO)cc3)C2C1=O.

What is the InChIKey of 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The InChIKey is GLQLXGLXGPOCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2FN2O8/c32-30-15-22-20(9-10-21-24(22)27(41)35(26(21)40)12-11-23(38)39)25(16-1-7-19(8-2-16)44-14-13-37)31(30,33)29(43)36(28(30)42)18-5-3-17(34)4-6-18/h1-9,21-22,24-25,37H,10-15H2,(H,38,39).

What are the key properties of 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?

3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 645.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 3604601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).