6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C28H23Cl2N3O8 — CID 4646027

IUPAC6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(O)c(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1
InChIInChI=1S/C28H23Cl2N3O8/c1-31-25(37)27(29)12-19-16(22(28(27,30)26(31)38)18-11-15(41-2)7-10-20(18)34)8-9-17-21(19)24(36)32(23(17)35)13-3-5-14(6-4-13)33(39)40/h3-8,10-11,17,19,21-22,34H,9,12H2,1-2H3
InChIKeyIJKWMESXNPMLTD-UHFFFAOYSA-N
MW600.41 g/mol
LogP3.50
Rot. Bonds4

About 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4646027) has the molecular formula C28H23Cl2N3O8 and a molecular weight of 600.41 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4646027
Molecular FormulaC28H23Cl2N3O8
Molecular Weight600.41 g/mol
Exact Mass599.09
IUPAC Name6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(O)c(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1
InChIInChI=1S/C28H23Cl2N3O8/c1-31-25(37)27(29)12-19-16(22(28(27,30)26(31)38)18-11-15(41-2)7-10-20(18)34)8-9-17-21(19)24(36)32(23(17)35)13-3-5-14(6-4-13)33(39)40/h3-8,10-11,17,19,21-22,34H,9,12H2,1-2H3
InChIKeyIJKWMESXNPMLTD-UHFFFAOYSA-N
XLogP3.50
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3474721
6a,9a-dichloro-2-(4-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3468593
6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4557284
6a,9a-dichloro-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4659746
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3633551
6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3514887
6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4149233
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642706
6a,9a-dichloro-2-ethyl-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4136801
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-(4-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643836
6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3392994
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643147

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4646027) is 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(O)c(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1.
What is the InChIKey of 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is IJKWMESXNPMLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O8/c1-31-25(37)27(29)12-19-16(22(28(27,30)26(31)38)18-11-15(41-2)7-10-20(18)34)8-9-17-21(19)24(36)32(23(17)35)13-3-5-14(6-4-13)33(39)40/h3-8,10-11,17,19,21-22,34H,9,12H2,1-2H3.
What are the key properties of 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 600.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4646027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).