2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H34Cl3N3O6 — CID 4168255

IUPAC2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C(C)(C)C)C(=O)C42)C3c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C37H34Cl3N3O6/c1-36(2,3)42-32(45)23-12-11-22-24(30(23)34(42)47)17-26-33(46)43(41-28-13-7-20(39)16-27(28)40)35(48)37(26,18-5-9-21(49-4)10-6-18)31(22)25-15-19(38)8-14-29(25)44/h5-11,13-16,23-24,26,30-31,41,44H,12,17H2,1-4H3
InChIKeyLLMHQOFKFFUTTI-UHFFFAOYSA-N
MW723.05 g/mol
LogP7.14
Rot. Bonds5

About 2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4168255) has the molecular formula C37H34Cl3N3O6 and a molecular weight of 723.05 g/mol. Its IUPAC name is 2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4168255
Molecular FormulaC37H34Cl3N3O6
Molecular Weight723.05 g/mol
Exact Mass721.15
IUPAC Name2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C(C)(C)C)C(=O)C42)C3c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C37H34Cl3N3O6/c1-36(2,3)42-32(45)23-12-11-22-24(30(23)34(42)47)17-26-33(46)43(41-28-13-7-20(39)16-27(28)40)35(48)37(26,18-5-9-21(49-4)10-6-18)31(22)25-15-19(38)8-14-29(25)44/h5-11,13-16,23-24,26,30-31,41,44H,12,17H2,1-4H3
InChIKeyLLMHQOFKFFUTTI-UHFFFAOYSA-N
XLogP7.14
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.05
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4577528
2-tert-butyl-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4148385
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654452
methyl (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6654461
6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4189815
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-hydroxy-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654353
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-5-methoxyphenyl)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654495
8-(2,4-dichloroanilino)-2-(4-ethylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3594388
methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6654347
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-5-methoxyphenyl)-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 6654526
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4638943
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654607

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-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-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4168255) is 2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-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-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-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-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-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(C(C)(C)C)C(=O)C42)C3c2cc(Cl)ccc2O)cc1.
What is the InChIKey of 2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is LLMHQOFKFFUTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34Cl3N3O6/c1-36(2,3)42-32(45)23-12-11-22-24(30(23)34(42)47)17-26-33(46)43(41-28-13-7-20(39)16-27(28)40)35(48)37(26,18-5-9-21(49-4)10-6-18)31(22)25-15-19(38)8-14-29(25)44/h5-11,13-16,23-24,26,30-31,41,44H,12,17H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-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 723.05 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-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 4168255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).