3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

C37H33ClFN3O8 — CID 3574423

About 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 3574423) has the molecular formula C37H33ClFN3O8 and a molecular weight of 702.14 g/mol. Its IUPAC name is 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 3574423
• Molecular Formula: C37H33ClFN3O8
• Molecular Weight: 702.14 g/mol
• Exact Mass: 701.19
• IUPAC Name: 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(OCCO)cc3)C2C1=O
• InChI: InChI=1S/C37H33ClFN3O8/c38-22-5-3-21(4-6-22)37-29(34(47)42(36(37)49)40-24-9-7-23(39)8-10-24)19-28-26(32(37)20-1-11-25(12-2-20)50-18-17-43)13-14-27-31(28)35(48)41(33(27)46)16-15-30(44)45/h1-13,27-29,31-32,40,43H,14-19H2,(H,44,45)
• InChIKey: GNWWFWWNYRFLRR-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.14
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 3574423) is 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

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

The canonical SMILES for 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(OCCO)cc3)C2C1=O.

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

The InChIKey is GNWWFWWNYRFLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClFN3O8/c38-22-5-3-21(4-6-22)37-29(34(47)42(36(37)49)40-24-9-7-23(39)8-10-24)19-28-26(32(37)20-1-11-25(12-2-20)50-18-17-43)13-14-27-31(28)35(48)41(33(27)46)16-15-30(44)45/h1-13,27-29,31-32,40,43H,14-19H2,(H,44,45).

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

3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 702.14 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 3574423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).