2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H41Cl2N3O6 — CID 5059538

IUPAC2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-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(C5CCCCC5)C(=O)C42)C3c2cc(C)c(O)c(C)c2)cc1
InChIInChI=1S/C41H41Cl2N3O6/c1-21-17-23(18-22(2)36(21)47)35-28-14-15-29-34(39(50)45(37(29)48)26-7-5-4-6-8-26)30(28)20-31-38(49)46(44-33-16-11-25(42)19-32(33)43)40(51)41(31,35)24-9-12-27(52-3)13-10-24/h9-14,16-19,26,29-31,34-35,44,47H,4-8,15,20H2,1-3H3
InChIKeyWMIIPFFEUYYLNO-UHFFFAOYSA-N
MW742.70 g/mol
LogP7.64
Rot. Bonds6

About 2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5059538) has the molecular formula C41H41Cl2N3O6 and a molecular weight of 742.70 g/mol. Its IUPAC name is 2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-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-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5059538
Molecular FormulaC41H41Cl2N3O6
Molecular Weight742.70 g/mol
Exact Mass741.24
IUPAC Name2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-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(C5CCCCC5)C(=O)C42)C3c2cc(C)c(O)c(C)c2)cc1
InChIInChI=1S/C41H41Cl2N3O6/c1-21-17-23(18-22(2)36(21)47)35-28-14-15-29-34(39(50)45(37(29)48)26-7-5-4-6-8-26)30(28)20-31-38(49)46(44-33-16-11-25(42)19-32(33)43)40(51)41(31,35)24-9-12-27(52-3)13-10-24/h9-14,16-19,26,29-31,34-35,44,47H,4-8,15,20H2,1-3H3
InChIKeyWMIIPFFEUYYLNO-UHFFFAOYSA-N
XLogP7.64
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.70
LogP ≤ 57.64
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-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-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

(3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654576
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
methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 5015755
8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3485283
2-(1-benzylpiperidin-4-yl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5105334
methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4131533
(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655310
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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654566
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655003
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-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-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5059538) is 2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-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-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-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-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-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(C5CCCCC5)C(=O)C42)C3c2cc(C)c(O)c(C)c2)cc1.
What is the InChIKey of 2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is WMIIPFFEUYYLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41Cl2N3O6/c1-21-17-23(18-22(2)36(21)47)35-28-14-15-29-34(39(50)45(37(29)48)26-7-5-4-6-8-26)30(28)20-31-38(49)46(44-33-16-11-25(42)19-32(33)43)40(51)41(31,35)24-9-12-27(52-3)13-10-24/h9-14,16-19,26,29-31,34-35,44,47H,4-8,15,20H2,1-3H3.
What are the key properties of 2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-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 742.70 g/mol, XLogP of 7.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-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 5059538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).