2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H37ClN2O6 — CID 5061904

IUPAC2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C23c2ccccc2)ccc1O
InChIInChI=1S/C39H37ClN2O6/c1-38(2,3)42-34(44)27-16-15-26-28(33(27)36(42)46)21-30-35(45)41(25-12-8-11-24(40)20-25)37(47)39(30,23-9-6-5-7-10-23)29(26)17-13-22-14-18-31(43)32(19-22)48-4/h5-15,17-20,27-30,33,43H,16,21H2,1-4H3
InChIKeyVYHVGQJOYWVOGY-UHFFFAOYSA-N
MW665.19 g/mol
LogP6.56
Rot. Bonds5

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

2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5061904) has the molecular formula C39H37ClN2O6 and a molecular weight of 665.19 g/mol. Its IUPAC name is 2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-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-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5061904
Molecular FormulaC39H37ClN2O6
Molecular Weight665.19 g/mol
Exact Mass664.23
IUPAC Name2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C23c2ccccc2)ccc1O
InChIInChI=1S/C39H37ClN2O6/c1-38(2,3)42-34(44)27-16-15-26-28(33(27)36(42)46)21-30-35(45)41(25-12-8-11-24(40)20-25)37(47)39(30,23-9-6-5-7-10-23)29(26)17-13-22-14-18-31(43)32(19-22)48-4/h5-15,17-20,27-30,33,43H,16,21H2,1-4H3
InChIKeyVYHVGQJOYWVOGY-UHFFFAOYSA-N
XLogP6.56
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.19
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653631
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653100
2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3278783
2-tert-butyl-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150885
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651200
8-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4191003
(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640296
2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4998284
2-tert-butyl-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4277918
8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3587041
2-tert-butyl-8-(3-chlorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3396526
8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4092090

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-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-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5061904) is 2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-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-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-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-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C23c2ccccc2)ccc1O.
What is the InChIKey of 2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is VYHVGQJOYWVOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClN2O6/c1-38(2,3)42-34(44)27-16-15-26-28(33(27)36(42)46)21-30-35(45)41(25-12-8-11-24(40)20-25)37(47)39(30,23-9-6-5-7-10-23)29(26)17-13-22-14-18-31(43)32(19-22)48-4/h5-15,17-20,27-30,33,43H,16,21H2,1-4H3.
What are the key properties of 2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 665.19 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5061904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).