2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C43H33Cl2F6N3O7 — CID 4581890

About 2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4581890) has the molecular formula C43H33Cl2F6N3O7 and a molecular weight of 888.64 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-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: 2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4581890
• Molecular Formula: C43H33Cl2F6N3O7
• Molecular Weight: 888.64 g/mol
• Exact Mass: 887.16
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C42)C3c2ccc(OCCO)cc2)cc1
• InChI: InChI=1S/C43H33Cl2F6N3O7/c1-60-27-9-4-22(5-10-27)41-32(38(57)54(40(41)59)52-34-13-6-25(44)19-33(34)45)20-31-29(36(41)21-2-7-28(8-3-21)61-15-14-55)11-12-30-35(31)39(58)53(37(30)56)26-17-23(42(46,47)48)16-24(18-26)43(49,50)51/h2-11,13,16-19,30-32,35-36,52,55H,12,14-15,20H2,1H3
• InChIKey: UFDCGCZQSPCSFV-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.64
LogP ≤ 5	8.60
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 2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-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 2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4581890) is 2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-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 2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-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 2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C42)C3c2ccc(OCCO)cc2)cc1.

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

The InChIKey is UFDCGCZQSPCSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33Cl2F6N3O7/c1-60-27-9-4-22(5-10-27)41-32(38(57)54(40(41)59)52-34-13-6-25(44)19-33(34)45)20-31-29(36(41)21-2-7-28(8-3-21)61-15-14-55)11-12-30-35(31)39(58)53(37(30)56)26-17-23(42(46,47)48)16-24(18-26)43(49,50)51/h2-11,13,16-19,30-32,35-36,52,55H,12,14-15,20H2,1H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-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 888.64 g/mol, XLogP of 8.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-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 4581890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).