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

C42H35Cl2N3O10 — CID 4581798

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

4-[8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 4581798) has the molecular formula C42H35Cl2N3O10 and a molecular weight of 812.66 g/mol. Its IUPAC name is 4-[8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 4581798
• Molecular Formula: C42H35Cl2N3O10
• Molecular Weight: 812.66 g/mol
• Exact Mass: 811.17
• IUPAC Name: 4-[8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C42)C3c2ccccc2OCCO)cc1
• InChI: InChI=1S/C42H35Cl2N3O10/c1-56-24-10-6-21(7-11-24)42-30(38(51)47(41(42)55)45-32-15-8-22(43)18-31(32)44)20-29-25(36(42)27-4-2-3-5-34(27)57-17-16-48)13-14-28-35(29)39(52)46(37(28)50)23-9-12-26(40(53)54)33(49)19-23/h2-13,15,18-19,28-30,35-36,45,48-49H,14,16-17,20H2,1H3,(H,53,54)
• InChIKey: JSWATRGBDXTUHD-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 183.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.66
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 4-[8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 4581798) is 4-[8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C42)C3c2ccccc2OCCO)cc1.

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

The InChIKey is JSWATRGBDXTUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35Cl2N3O10/c1-56-24-10-6-21(7-11-24)42-30(38(51)47(41(42)55)45-32-15-8-22(43)18-31(32)44)20-29-25(36(42)27-4-2-3-5-34(27)57-17-16-48)13-14-28-35(29)39(52)46(37(28)50)23-9-12-26(40(53)54)33(49)19-23/h2-13,15,18-19,28-30,35-36,45,48-49H,14,16-17,20H2,1H3,(H,53,54).

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

4-[8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 812.66 g/mol, XLogP of 5.97, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 4581798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).