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

C35H31Cl2N3O6 — CID 3485283

IUPAC8-(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)NC(=O)C42)C3c2cc(C)c(O)c(C)c2)cc1
InChIInChI=1S/C35H31Cl2N3O6/c1-16-12-18(13-17(2)30(16)41)29-22-9-10-23-28(32(43)38-31(23)42)24(22)15-25-33(44)40(39-27-11-6-20(36)14-26(27)37)34(45)35(25,29)19-4-7-21(46-3)8-5-19/h4-9,11-14,23-25,28-29,39,41H,10,15H2,1-3H3,(H,38,42,43)
InChIKeyMJYSTZQMGZCJIK-UHFFFAOYSA-N
MW660.55 g/mol
LogP5.60
Rot. Bonds5

About 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

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 3485283) has the molecular formula C35H31Cl2N3O6 and a molecular weight of 660.55 g/mol. Its IUPAC name is 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 Name8-(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 CID3485283
Molecular FormulaC35H31Cl2N3O6
Molecular Weight660.55 g/mol
Exact Mass659.16
IUPAC Name8-(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)NC(=O)C42)C3c2cc(C)c(O)c(C)c2)cc1
InChIInChI=1S/C35H31Cl2N3O6/c1-16-12-18(13-17(2)30(16)41)29-22-9-10-23-28(32(43)38-31(23)42)24(22)15-25-33(44)40(39-27-11-6-20(36)14-26(27)37)34(45)35(25,29)19-4-7-21(46-3)8-5-19/h4-9,11-14,23-25,28-29,39,41H,10,15H2,1-3H3,(H,38,42,43)
InChIKeyMJYSTZQMGZCJIK-UHFFFAOYSA-N
XLogP5.60
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.55
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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

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-2-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3594836
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
8-(2,4-dichloroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4168257
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654706
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)-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
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)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-ethyl-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655175
(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)-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

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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)NC(=O)C42)C3c2cc(C)c(O)c(C)c2)cc1.
What is the InChIKey of 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 MJYSTZQMGZCJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N3O6/c1-16-12-18(13-17(2)30(16)41)29-22-9-10-23-28(32(43)38-31(23)42)24(22)15-25-33(44)40(39-27-11-6-20(36)14-26(27)37)34(45)35(25,29)19-4-7-21(46-3)8-5-19/h4-9,11-14,23-25,28-29,39,41H,10,15H2,1-3H3,(H,38,42,43).
What are the key properties of 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?
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 660.55 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 3485283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).