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

C30H25ClF2N2O7 — CID 4693666

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

3-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 4693666) has the molecular formula C30H25ClF2N2O7 and a molecular weight of 598.99 g/mol. Its IUPAC name is 3-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-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-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 4693666
• Molecular Formula: C30H25ClF2N2O7
• Molecular Weight: 598.99 g/mol
• Exact Mass: 598.13
• IUPAC Name: 3-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(CCC(=O)O)C(=O)C31)C2c1ccc(O)c(F)c1
• InChI: InChI=1S/C30H25ClF2N2O7/c1-30-18(27(40)35(29(30)42)14-3-6-20(32)19(31)11-14)12-17-15(25(30)13-2-7-22(36)21(33)10-13)4-5-16-24(17)28(41)34(26(16)39)9-8-23(37)38/h2-4,6-7,10-11,16-18,24-25,36H,5,8-9,12H2,1H3,(H,37,38)
• InChIKey: SQIBWXQZBUPNMY-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 132.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.99
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-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-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 4693666) is 3-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-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-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-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-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(CCC(=O)O)C(=O)C31)C2c1ccc(O)c(F)c1.

What is the InChIKey of 3-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-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 SQIBWXQZBUPNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N2O7/c1-30-18(27(40)35(29(30)42)14-3-6-20(32)19(31)11-14)12-17-15(25(30)13-2-7-22(36)21(33)10-13)4-5-16-24(17)28(41)34(26(16)39)9-8-23(37)38/h2-4,6-7,10-11,16-18,24-25,36H,5,8-9,12H2,1H3,(H,37,38).

What are the key properties of 3-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

3-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-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 598.99 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-methyl-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 4693666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).