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

C25H24Cl2N2O7 — CID 4548039

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

3-[6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 4548039) has the molecular formula C25H24Cl2N2O7 and a molecular weight of 535.38 g/mol. Its IUPAC name is 3-[6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-methyl-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-6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 4548039
• Molecular Formula: C25H24Cl2N2O7
• Molecular Weight: 535.38 g/mol
• Exact Mass: 534.10
• IUPAC Name: 3-[6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: Cc1cccc(C2C3=CCC4C(=O)N(CCC(=O)O)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O
• InChI: InChI=1S/C25H24Cl2N2O7/c1-11-4-3-5-14(19(11)32)18-12-6-7-13-17(21(34)29(20(13)33)9-8-16(30)31)15(12)10-24(26)22(35)28(2)23(36)25(18,24)27/h3-6,13,15,17-18,32H,7-10H2,1-2H3,(H,30,31)
• InChIKey: IQSWLQDSSIYJME-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 132.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.38
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-6-(2-hydroxy-3-methylphenyl)-8-methyl-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-6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 4548039) is 3-[6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-methyl-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-6-(2-hydroxy-3-methylphenyl)-8-methyl-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-6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid is Cc1cccc(C2C3=CCC4C(=O)N(CCC(=O)O)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O.

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

The InChIKey is IQSWLQDSSIYJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O7/c1-11-4-3-5-14(19(11)32)18-12-6-7-13-17(21(34)29(20(13)33)9-8-16(30)31)15(12)10-24(26)22(35)28(2)23(36)25(18,24)27/h3-6,13,15,17-18,32H,7-10H2,1-2H3,(H,30,31).

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

3-[6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-methyl-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 535.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-methyl-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 4548039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).