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

C41H37Cl2N3O6 — CID 4148385

IUPAC2-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
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C(C)(C)C)C(=O)C42)C3c2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C41H37Cl2N3O6/c1-40(2,3)45-36(48)28-15-14-27-29(34(28)38(45)50)20-30-37(49)46(44-32-17-11-22(42)19-31(32)43)39(51)41(30,21-9-12-23(52-4)13-10-21)35(27)26-16-18-33(47)25-8-6-5-7-24(25)26/h5-14,16-19,28-30,34-35,44,47H,15,20H2,1-4H3
InChIKeyMXRCEBOMUAOYGJ-UHFFFAOYSA-N
MW738.67 g/mol
LogP7.64
Rot. Bonds5

About 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

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 (PubChem CID 4148385) has the molecular formula C41H37Cl2N3O6 and a molecular weight of 738.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID4148385
Molecular FormulaC41H37Cl2N3O6
Molecular Weight738.67 g/mol
Exact Mass737.21
IUPAC Name2-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
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C(C)(C)C)C(=O)C42)C3c2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C41H37Cl2N3O6/c1-40(2,3)45-36(48)28-15-14-27-29(34(28)38(45)50)20-30-37(49)46(44-32-17-11-22(42)19-31(32)43)39(51)41(30,21-9-12-23(52-4)13-10-21)35(27)26-16-18-33(47)25-8-6-5-7-24(25)26/h5-14,16-19,28-30,34-35,44,47H,15,20H2,1-4H3
InChIKeyMXRCEBOMUAOYGJ-UHFFFAOYSA-N
XLogP7.64
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.67
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-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 with MolForge

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Related Compounds

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
methyl 8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 3465551
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
(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
4-[8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 3594837
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
8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4623130
(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
8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-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 4178350
methyl 8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4576213
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-hydroxy-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654733

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C(C)(C)C)C(=O)C42)C3c2ccc(O)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is MXRCEBOMUAOYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37Cl2N3O6/c1-40(2,3)45-36(48)28-15-14-27-29(34(28)38(45)50)20-30-37(49)46(44-32-17-11-22(42)19-31(32)43)39(51)41(30,21-9-12-23(52-4)13-10-21)35(27)26-16-18-33(47)25-8-6-5-7-24(25)26/h5-14,16-19,28-30,34-35,44,47H,15,20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 738.67 g/mol, XLogP of 7.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4148385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).