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

C42H37Cl2N3O7 — CID 3594388

IUPAC8-(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
SMILESCCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(Cl)cc6Cl)C(=O)C5(c5ccc(OC)cc5)C4c4cc(OC)ccc4O)C3C2=O)cc1
InChIInChI=1S/C42H37Cl2N3O7/c1-4-22-5-10-25(11-6-22)46-38(49)29-16-15-28-30(36(29)40(46)51)21-32-39(50)47(45-34-17-9-24(43)19-33(34)44)41(52)42(32,23-7-12-26(53-2)13-8-23)37(28)31-20-27(54-3)14-18-35(31)48/h5-15,17-20,29-30,32,36-37,45,48H,4,16,21H2,1-3H3
InChIKeyBKIMZALXKJXVNH-UHFFFAOYSA-N
MW766.68 g/mol
LogP7.47
Rot. Bonds8

About 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

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 (PubChem CID 3594388) has the molecular formula C42H37Cl2N3O7 and a molecular weight of 766.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID3594388
Molecular FormulaC42H37Cl2N3O7
Molecular Weight766.68 g/mol
Exact Mass765.20
IUPAC Name8-(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
SMILESCCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(Cl)cc6Cl)C(=O)C5(c5ccc(OC)cc5)C4c4cc(OC)ccc4O)C3C2=O)cc1
InChIInChI=1S/C42H37Cl2N3O7/c1-4-22-5-10-25(11-6-22)46-38(49)29-16-15-28-30(36(29)40(46)51)21-32-39(50)47(45-34-17-9-24(43)19-33(34)44)41(52)42(32,23-7-12-26(53-2)13-8-23)37(28)31-20-27(54-3)14-18-35(31)48/h5-15,17-20,29-30,32,36-37,45,48H,4,16,21H2,1-3H3
InChIKeyBKIMZALXKJXVNH-UHFFFAOYSA-N
XLogP7.47
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.68
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654421
2-(4-chlorophenyl)-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 4195147
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)-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)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655644
8-(2,4-dichloroanilino)-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4626520
2-(4-bromophenyl)-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 5212062
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
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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(Cl)cc6Cl)C(=O)C5(c5ccc(OC)cc5)C4c4cc(OC)ccc4O)C3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is BKIMZALXKJXVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37Cl2N3O7/c1-4-22-5-10-25(11-6-22)46-38(49)29-16-15-28-30(36(29)40(46)51)21-32-39(50)47(45-34-17-9-24(43)19-33(34)44)41(52)42(32,23-7-12-26(53-2)13-8-23)37(28)31-20-27(54-3)14-18-35(31)48/h5-15,17-20,29-30,32,36-37,45,48H,4,16,21H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 766.68 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3594388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).