2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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

C41H34Cl2N2O6 — CID 4098746

IUPAC2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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
SMILESCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccccc4OCCO)C3C2=O)cc1Cl
InChIInChI=1S/C41H34Cl2N2O6/c1-23-14-15-27(21-33(23)43)44-37(47)30-17-16-28-31(35(30)39(44)49)22-32-38(48)45(26-11-7-10-25(42)20-26)40(50)41(32,24-8-3-2-4-9-24)36(28)29-12-5-6-13-34(29)51-19-18-46/h2-16,20-21,30-32,35-36,46H,17-19,22H2,1H3
InChIKeyDZODGPPWFMTUFO-UHFFFAOYSA-N
MW721.64 g/mol
LogP7.04
Rot. Bonds7

About 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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

2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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 (PubChem CID 4098746) has the molecular formula C41H34Cl2N2O6 and a molecular weight of 721.64 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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
PubChem CID4098746
Molecular FormulaC41H34Cl2N2O6
Molecular Weight721.64 g/mol
Exact Mass720.18
IUPAC Name2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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
SMILESCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccccc4OCCO)C3C2=O)cc1Cl
InChIInChI=1S/C41H34Cl2N2O6/c1-23-14-15-27(21-33(23)43)44-37(47)30-17-16-28-31(35(30)39(44)49)22-32-38(48)45(26-11-7-10-25(42)20-26)40(50)41(32,24-8-3-2-4-9-24)36(28)29-12-5-6-13-34(29)51-19-18-46/h2-16,20-21,30-32,35-36,46H,17-19,22H2,1H3
InChIKeyDZODGPPWFMTUFO-UHFFFAOYSA-N
XLogP7.04
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.64
LogP ≤ 57.04
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-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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 with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653773
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-8-(3-chlorophenyl)-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 6653781
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6653805
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(3-chlorophenyl)-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 6653795
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-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 6653784
2-tert-butyl-8-(3-chlorophenyl)-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 3485281
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(3-chlorophenyl)-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 6653771
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651727
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
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-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3534284
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653785

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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 4098746) is 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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 is Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccccc4OCCO)C3C2=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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?
The InChIKey is DZODGPPWFMTUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34Cl2N2O6/c1-23-14-15-27(21-33(23)43)44-37(47)30-17-16-28-31(35(30)39(44)49)22-32-38(48)45(26-11-7-10-25(42)20-26)40(50)41(32,24-8-3-2-4-9-24)36(28)29-12-5-6-13-34(29)51-19-18-46/h2-16,20-21,30-32,35-36,46H,17-19,22H2,1H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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?
2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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 has a molecular weight of 721.64 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-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 is sourced from PubChem (CID 4098746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).