3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

C39H31Cl2N3O9 — CID 4251049

About 3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 4251049) has the molecular formula C39H31Cl2N3O9 and a molecular weight of 756.60 g/mol. Its IUPAC name is 3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 4251049
• Molecular Formula: C39H31Cl2N3O9
• Molecular Weight: 756.60 g/mol
• Exact Mass: 755.14
• IUPAC Name: 3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C42)C3c2ccc(CO)o2)cc1
• InChI: InChI=1S/C39H31Cl2N3O9/c1-52-23-8-5-20(6-9-23)39-28(35(47)44(38(39)51)42-30-13-7-21(40)16-29(30)41)17-27-25(33(39)31-14-10-24(18-45)53-31)11-12-26-32(27)36(48)43(34(26)46)22-4-2-3-19(15-22)37(49)50/h2-11,13-16,26-28,32-33,42,45H,12,17-18H2,1H3,(H,49,50)
• InChIKey: QVVQEKZQNHDIOX-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 166.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 4251049) is 3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C42)C3c2ccc(CO)o2)cc1.

What is the InChIKey of 3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The InChIKey is QVVQEKZQNHDIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31Cl2N3O9/c1-52-23-8-5-20(6-9-23)39-28(35(47)44(38(39)51)42-30-13-7-21(40)16-29(30)41)17-27-25(33(39)31-14-10-24(18-45)53-31)11-12-26-32(27)36(48)43(34(26)46)22-4-2-3-19(15-22)37(49)50/h2-11,13-16,26-28,32-33,42,45H,12,17-18H2,1H3,(H,49,50).

What are the key properties of 3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 756.60 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,4-dichloroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 4251049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).