(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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

C42H35ClN2O6 — CID 6652939

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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
SMILESC=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5cccc(Cl)c5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3ccc(O)c(OCC)c3)C2=O)cc1
InChIInChI=1S/C42H35ClN2O6/c1-3-24-13-16-28(17-14-24)44-38(47)31-19-18-30-32(36(31)40(44)49)23-33-39(48)45(29-12-8-11-27(43)22-29)41(50)42(33,26-9-6-5-7-10-26)37(30)25-15-20-34(46)35(21-25)51-4-2/h3,5-18,20-22,31-33,36-37,46H,1,4,19,23H2,2H3/t31-,32+,33-,36-,37-,42+/m0/s1
InChIKeyNGJTVBKPFDQUCA-JSJVICMJSA-N
MW699.20 g/mol
LogP7.45
Rot. Bonds7

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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 (PubChem CID 6652939) has the molecular formula C42H35ClN2O6 and a molecular weight of 699.20 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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
PubChem CID6652939
Molecular FormulaC42H35ClN2O6
Molecular Weight699.20 g/mol
Exact Mass698.22
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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
SMILESC=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5cccc(Cl)c5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3ccc(O)c(OCC)c3)C2=O)cc1
InChIInChI=1S/C42H35ClN2O6/c1-3-24-13-16-28(17-14-24)44-38(47)31-19-18-30-32(36(31)40(44)49)23-33-39(48)45(29-12-8-11-27(43)22-29)41(50)42(33,26-9-6-5-7-10-26)37(30)25-15-20-34(46)35(21-25)51-4-2/h3,5-18,20-22,31-33,36-37,46H,1,4,19,23H2,2H3/t31-,32+,33-,36-,37-,42+/m0/s1
InChIKeyNGJTVBKPFDQUCA-JSJVICMJSA-N
XLogP7.45
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.20
LogP ≤ 57.45
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 (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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 with MolForge

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Related Compounds

2-(3-chloro-4-methylphenyl)-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 5061903
8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3315193
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
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651723
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
methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6652941
8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150131
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6652964
2-(4-anilinophenyl)-8-(3-chlorophenyl)-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 4200048
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chlorophenyl)-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 6651432
8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3439392
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-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 6652572

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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 6652939) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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 is C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5cccc(Cl)c5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3ccc(O)c(OCC)c3)C2=O)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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?
The InChIKey is NGJTVBKPFDQUCA-JSJVICMJSA-N. The full InChI is InChI=1S/C42H35ClN2O6/c1-3-24-13-16-28(17-14-24)44-38(47)31-19-18-30-32(36(31)40(44)49)23-33-39(48)45(29-12-8-11-27(43)22-29)41(50)42(33,26-9-6-5-7-10-26)37(30)25-15-20-34(46)35(21-25)51-4-2/h3,5-18,20-22,31-33,36-37,46H,1,4,19,23H2,2H3/t31-,32+,33-,36-,37-,42+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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?
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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 has a molecular weight of 699.20 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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 is sourced from PubChem (CID 6652939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).