8-(2,4-dichloroanilino)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H31Cl2N3O7 — CID 5139385

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

8-(2,4-dichloroanilino)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5139385) has the molecular formula C34H31Cl2N3O7 and a molecular weight of 664.54 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(2,4-dichloroanilino)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5139385
• Molecular Formula: C34H31Cl2N3O7
• Molecular Weight: 664.54 g/mol
• Exact Mass: 663.15
• IUPAC Name: 8-(2,4-dichloroanilino)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(Cl)cc5Cl)C(=O)C4(c4ccc(OC)cc4)C3c3ccc(CO)o3)C2C1=O
• InChI: InChI=1S/C34H31Cl2N3O7/c1-3-38-30(41)22-11-10-21-23(28(22)32(38)43)15-24-31(42)39(37-26-12-6-18(35)14-25(26)36)33(44)34(24,17-4-7-19(45-2)8-5-17)29(21)27-13-9-20(16-40)46-27/h4-10,12-14,22-24,28-29,37,40H,3,11,15-16H2,1-2H3
• InChIKey: MXBKROGYBSMTNL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 129.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 8-(2,4-dichloroanilino)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(2,4-dichloroanilino)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5139385) is 8-(2,4-dichloroanilino)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 8-(2,4-dichloroanilino)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(Cl)cc5Cl)C(=O)C4(c4ccc(OC)cc4)C3c3ccc(CO)o3)C2C1=O.

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

The InChIKey is MXBKROGYBSMTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N3O7/c1-3-38-30(41)22-11-10-21-23(28(22)32(38)43)15-24-31(42)39(37-26-12-6-18(35)14-25(26)36)33(44)34(24,17-4-7-19(45-2)8-5-17)29(21)27-13-9-20(16-40)46-27/h4-10,12-14,22-24,28-29,37,40H,3,11,15-16H2,1-2H3.

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

8-(2,4-dichloroanilino)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 664.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5139385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).