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

C41H35ClN2O5 — CID 4150131

IUPAC8-(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
SMILESCCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccc(O)c(C)c4)C3C2=O)cc1
InChIInChI=1S/C41H35ClN2O5/c1-3-24-12-15-28(16-13-24)43-37(46)31-18-17-30-32(35(31)39(43)48)22-33-38(47)44(29-11-7-10-27(42)21-29)40(49)41(33,26-8-5-4-6-9-26)36(30)25-14-19-34(45)23(2)20-25/h4-17,19-21,31-33,35-36,45H,3,18,22H2,1-2H3
InChIKeyGIRKDQFODVMJDL-UHFFFAOYSA-N
MW671.19 g/mol
LogP7.28
Rot. Bonds5

About 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

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 (PubChem CID 4150131) has the molecular formula C41H35ClN2O5 and a molecular weight of 671.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID4150131
Molecular FormulaC41H35ClN2O5
Molecular Weight671.19 g/mol
Exact Mass670.22
IUPAC Name8-(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
SMILESCCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccc(O)c(C)c4)C3C2=O)cc1
InChIInChI=1S/C41H35ClN2O5/c1-3-24-12-15-28(16-13-24)43-37(46)31-18-17-30-32(35(31)39(43)48)22-33-38(47)44(29-11-7-10-27(42)21-29)40(49)41(33,26-8-5-4-6-9-26)36(30)25-14-19-34(45)23(2)20-25/h4-17,19-21,31-33,35-36,45H,3,18,22H2,1-2H3
InChIKeyGIRKDQFODVMJDL-UHFFFAOYSA-N
XLogP7.28
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.19
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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)-8-(3-chlorophenyl)-2-hydroxy-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 6652719
[3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 4099199
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
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4168253
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)-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 4150887
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652102
(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
2-(4-anilinophenyl)-8-(3-chlorophenyl)-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 3372128
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chlorophenyl)-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 6652800
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccc(O)c(C)c4)C3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is GIRKDQFODVMJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35ClN2O5/c1-3-24-12-15-28(16-13-24)43-37(46)31-18-17-30-32(35(31)39(43)48)22-33-38(47)44(29-11-7-10-27(42)21-29)40(49)41(33,26-8-5-4-6-9-26)36(30)25-14-19-34(45)23(2)20-25/h4-17,19-21,31-33,35-36,45H,3,18,22H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 671.19 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4150131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).