8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H26ClIN2O7 — CID 3318944

IUPAC8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc(I)c1O
InChIInChI=1S/C33H26ClIN2O7/c1-44-25-13-16(12-24(35)28(25)38)27-20-10-11-21-26(31(41)37(43)29(21)39)22(20)15-23-30(40)36(19-9-5-8-18(34)14-19)32(42)33(23,27)17-6-3-2-4-7-17/h2-10,12-14,21-23,26-27,38,43H,11,15H2,1H3
InChIKeyHMKKFWAXOACSQW-UHFFFAOYSA-N
MW724.94 g/mol
LogP5.21
Rot. Bonds4

About 8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3318944) has the molecular formula C33H26ClIN2O7 and a molecular weight of 724.94 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3318944
Molecular FormulaC33H26ClIN2O7
Molecular Weight724.94 g/mol
Exact Mass724.05
IUPAC Name8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc(I)c1O
InChIInChI=1S/C33H26ClIN2O7/c1-44-25-13-16(12-24(35)28(25)38)27-20-10-11-21-26(31(41)37(43)29(21)39)22(20)15-23-30(40)36(19-9-5-8-18(34)14-19)32(42)33(23,27)17-6-3-2-4-7-17/h2-10,12-14,21-23,26-27,38,43H,11,15H2,1H3
InChIKeyHMKKFWAXOACSQW-UHFFFAOYSA-N
XLogP5.21
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.94
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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

4-[8-(3-chlorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 3455040
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653100
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)-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
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6653265
3-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4195011
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
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653631
8-(3-chlorophenyl)-6-(3-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 4118642
3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4227343
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
2-(4-acetylphenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3316237

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3318944) is 8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc(I)c1O.
What is the InChIKey of 8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is HMKKFWAXOACSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClIN2O7/c1-44-25-13-16(12-24(35)28(25)38)27-20-10-11-21-26(31(41)37(43)29(21)39)22(20)15-23-30(40)36(19-9-5-8-18(34)14-19)32(42)33(23,27)17-6-3-2-4-7-17/h2-10,12-14,21-23,26-27,38,43H,11,15H2,1H3.
What are the key properties of 8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 724.94 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 3318944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).