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

C40H32ClN3O8 — CID 3315193

IUPAC8-(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
SMILESCCOc1cc(C2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)ccc1O
InChIInChI=1S/C40H32ClN3O8/c1-2-52-33-18-22(14-17-32(33)45)35-28-15-16-29-34(38(48)42(36(29)46)26-12-7-13-27(20-26)44(50)51)30(28)21-31-37(47)43(25-11-6-10-24(41)19-25)39(49)40(31,35)23-8-4-3-5-9-23/h3-15,17-20,29-31,34-35,45H,2,16,21H2,1H3
InChIKeyRELHFNLBHFMTNF-UHFFFAOYSA-N
MW718.16 g/mol
LogP6.72
Rot. Bonds7

About 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

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 (PubChem CID 3315193) has the molecular formula C40H32ClN3O8 and a molecular weight of 718.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID3315193
Molecular FormulaC40H32ClN3O8
Molecular Weight718.16 g/mol
Exact Mass717.19
IUPAC Name8-(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
SMILESCCOc1cc(C2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)ccc1O
InChIInChI=1S/C40H32ClN3O8/c1-2-52-33-18-22(14-17-32(33)45)35-28-15-16-29-34(38(48)42(36(29)46)26-12-7-13-27(20-26)44(50)51)30(28)21-31-37(47)43(25-11-6-10-24(41)19-25)39(49)40(31,35)23-8-4-3-5-9-23/h3-15,17-20,29-31,34-35,45H,2,16,21H2,1H3
InChIKeyRELHFNLBHFMTNF-UHFFFAOYSA-N
XLogP6.72
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.16
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652423
8-(3-chlorophenyl)-6-(3-fluoro-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 4174648
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
(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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(3-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 6652347
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
8-(3-chlorophenyl)-6-(2-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 4646032
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653867
8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4135929
6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4575837
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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654019

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(C2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)ccc1O.
What is the InChIKey of 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?
The InChIKey is RELHFNLBHFMTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32ClN3O8/c1-2-52-33-18-22(14-17-32(33)45)35-28-15-16-29-34(38(48)42(36(29)46)26-12-7-13-27(20-26)44(50)51)30(28)21-31-37(47)43(25-11-6-10-24(41)19-25)39(49)40(31,35)23-8-4-3-5-9-23/h3-15,17-20,29-31,34-35,45H,2,16,21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 718.16 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3315193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).