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

C35H29ClFN3O7 — CID 5074957

About 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 5074957) has the molecular formula C35H29ClFN3O7 and a molecular weight of 658.08 g/mol. Its IUPAC name is 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 5074957
• Molecular Formula: C35H29ClFN3O7
• Molecular Weight: 658.08 g/mol
• Exact Mass: 657.17
• IUPAC Name: 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-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)C3c3cccc(O)c3)C2C1=O
• InChI: InChI=1S/C35H29ClFN3O7/c36-20-6-4-19(5-7-20)35-27(32(45)40(34(35)47)38-22-10-8-21(37)9-11-22)17-26-24(30(35)18-2-1-3-23(41)16-18)12-13-25-29(26)33(46)39(31(25)44)15-14-28(42)43/h1-12,16,25-27,29-30,38,41H,13-15,17H2,(H,42,43)
• InChIKey: XASNIBKQFFXHPP-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.08
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
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 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 5074957) is 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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)C3c3cccc(O)c3)C2C1=O.

What is the InChIKey of 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-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 XASNIBKQFFXHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClFN3O7/c36-20-6-4-19(5-7-20)35-27(32(45)40(34(35)47)38-22-10-8-21(37)9-11-22)17-26-24(30(35)18-2-1-3-23(41)16-18)12-13-25-29(26)33(46)39(31(25)44)15-14-28(42)43/h1-12,16,25-27,29-30,38,41H,13-15,17H2,(H,42,43).

What are the key properties of 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 658.08 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-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 5074957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).