2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C45H37ClN4O5 — CID 5010011

About 2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5010011) has the molecular formula C45H37ClN4O5 and a molecular weight of 749.27 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5010011
• Molecular Formula: C45H37ClN4O5
• Molecular Weight: 749.27 g/mol
• Exact Mass: 748.25
• IUPAC Name: 2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(c6ccc(Nc7ccccc7)cc6)C(=O)C54)C(c4cc(Cl)ccc4O)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C45H37ClN4O5/c1-26-12-15-31(16-13-26)48-50-42(53)37-25-35-33(40(36-24-28(46)14-23-38(36)51)45(37,44(50)55)27-8-4-2-5-9-27)21-22-34-39(35)43(54)49(41(34)52)32-19-17-30(18-20-32)47-29-10-6-3-7-11-29/h2-21,23-24,34-35,37,39-40,47-48,51H,22,25H2,1H3
• InChIKey: VIHKESBQZZUWKI-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.27
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5010011) is 2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-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-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(c6ccc(Nc7ccccc7)cc6)C(=O)C54)C(c4cc(Cl)ccc4O)C3(c3ccccc3)C2=O)cc1.

What is the InChIKey of 2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is VIHKESBQZZUWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37ClN4O5/c1-26-12-15-31(16-13-26)48-50-42(53)37-25-35-33(40(36-24-28(46)14-23-38(36)51)45(37,44(50)55)27-8-4-2-5-9-27)21-22-34-39(35)43(54)49(41(34)52)32-19-17-30(18-20-32)47-29-10-6-3-7-11-29/h2-21,23-24,34-35,37,39-40,47-48,51H,22,25H2,1H3.

What are the key properties of 2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 749.27 g/mol, XLogP of 8.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5010011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).