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

C52H41ClN2O7 — CID 4278703

IUPAC8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6C(=O)N(c7cccc(Cl)c7)C(=O)C6(c6ccccc6)C5c5ccc(O)c6ccccc56)C4C3=O)cc2)c1
InChIInChI=1S/C52H41ClN2O7/c1-61-36-21-26-45(62-2)31(27-36)18-15-30-16-19-34(20-17-30)54-48(57)41-23-22-40-42(46(41)50(54)59)29-43-49(58)55(35-12-8-11-33(53)28-35)51(60)52(43,32-9-4-3-5-10-32)47(40)39-24-25-44(56)38-14-7-6-13-37(38)39/h3-22,24-28,41-43,46-47,56H,23,29H2,1-2H3
InChIKeyJNELDJHFLCQTFL-UHFFFAOYSA-N
MW841.36 g/mol
LogP9.75
Rot. Bonds8

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

8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4278703) has the molecular formula C52H41ClN2O7 and a molecular weight of 841.36 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4278703
Molecular FormulaC52H41ClN2O7
Molecular Weight841.36 g/mol
Exact Mass840.26
IUPAC Name8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6C(=O)N(c7cccc(Cl)c7)C(=O)C6(c6ccccc6)C5c5ccc(O)c6ccccc56)C4C3=O)cc2)c1
InChIInChI=1S/C52H41ClN2O7/c1-61-36-21-26-45(62-2)31(27-36)18-15-30-16-19-34(20-17-30)54-48(57)41-23-22-40-42(46(41)50(54)59)29-43-49(58)55(35-12-8-11-33(53)28-35)51(60)52(43,32-9-4-3-5-10-32)47(40)39-24-25-44(56)38-14-7-6-13-37(38)39/h3-22,24-28,41-43,46-47,56H,23,29H2,1-2H3
InChIKeyJNELDJHFLCQTFL-UHFFFAOYSA-N
XLogP9.75
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.36
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-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)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651659
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652799
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651431
8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5086588
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6660095
3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4524340
(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
8-(3-chlorophenyl)-2-hydroxy-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 4079985
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651488
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
8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4676877

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4278703) is 8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-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 8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6C(=O)N(c7cccc(Cl)c7)C(=O)C6(c6ccccc6)C5c5ccc(O)c6ccccc56)C4C3=O)cc2)c1.
What is the InChIKey of 8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is JNELDJHFLCQTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41ClN2O7/c1-61-36-21-26-45(62-2)31(27-36)18-15-30-16-19-34(20-17-30)54-48(57)41-23-22-40-42(46(41)50(54)59)29-43-49(58)55(35-12-8-11-33(53)28-35)51(60)52(43,32-9-4-3-5-10-32)47(40)39-24-25-44(56)38-14-7-6-13-37(38)39/h3-22,24-28,41-43,46-47,56H,23,29H2,1-2H3.
What are the key properties of 8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-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 841.36 g/mol, XLogP of 9.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-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 4278703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).