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

C47H37ClN2O8 — CID 3587855

IUPAC2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(O)c(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)c(OC)c1
InChIInChI=1S/C47H37ClN2O8/c1-57-32-23-37(51)40(38(24-32)58-2)41-33-20-21-34-39(45(55)49(43(34)53)30-18-16-27(17-19-30)42(52)26-10-5-3-6-11-26)35(33)25-36-44(54)50(31-15-9-14-29(48)22-31)46(56)47(36,41)28-12-7-4-8-13-28/h3-20,22-24,34-36,39,41,51H,21,25H2,1-2H3
InChIKeyONCAFPLFORHPLP-UHFFFAOYSA-N
MW793.27 g/mol
LogP7.66
Rot. Bonds8

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

2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3587855) has the molecular formula C47H37ClN2O8 and a molecular weight of 793.27 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3587855
Molecular FormulaC47H37ClN2O8
Molecular Weight793.27 g/mol
Exact Mass792.22
IUPAC Name2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(O)c(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)c(OC)c1
InChIInChI=1S/C47H37ClN2O8/c1-57-32-23-37(51)40(38(24-32)58-2)41-33-20-21-34-39(45(55)49(43(34)53)30-18-16-27(17-19-30)42(52)26-10-5-3-6-11-26)35(33)25-36-44(54)50(31-15-9-14-29(48)22-31)46(56)47(36,41)28-12-7-4-8-13-28/h3-20,22-24,34-36,39,41,51H,21,25H2,1-2H3
InChIKeyONCAFPLFORHPLP-UHFFFAOYSA-N
XLogP7.66
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.27
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-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-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651577
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651588
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651566
2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3710330
2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5130056
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651502
2-(4-acetylphenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3316237
2-(4-benzoylphenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5098156
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
8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4692961
(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651586
8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3617319

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3587855) is 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)c(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)c(OC)c1.
What is the InChIKey of 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is ONCAFPLFORHPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37ClN2O8/c1-57-32-23-37(51)40(38(24-32)58-2)41-33-20-21-34-39(45(55)49(43(34)53)30-18-16-27(17-19-30)42(52)26-10-5-3-6-11-26)35(33)25-36-44(54)50(31-15-9-14-29(48)22-31)46(56)47(36,41)28-12-7-4-8-13-28/h3-20,22-24,34-36,39,41,51H,21,25H2,1-2H3.
What are the key properties of 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 793.27 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 3587855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).