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

C28H24ClFN2O7 — CID 3661446

IUPAC8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-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(c4ccc(F)c(Cl)c4)C(=O)C32C)ccc1O
InChIInChI=1S/C28H24ClFN2O7/c1-28-17(25(35)31(27(28)37)13-4-7-19(30)18(29)10-13)11-16-14(5-6-15-22(16)26(36)32(38)24(15)34)23(28)12-3-8-20(33)21(9-12)39-2/h3-5,7-10,15-17,22-23,33,38H,6,11H2,1-2H3
InChIKeyPWIFQTASZZGEQZ-UHFFFAOYSA-N
MW554.96 g/mol
LogP3.81
Rot. Bonds3

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

8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3661446) has the molecular formula C28H24ClFN2O7 and a molecular weight of 554.96 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3661446
Molecular FormulaC28H24ClFN2O7
Molecular Weight554.96 g/mol
Exact Mass554.13
IUPAC Name8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-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(c4ccc(F)c(Cl)c4)C(=O)C32C)ccc1O
InChIInChI=1S/C28H24ClFN2O7/c1-28-17(25(35)31(27(28)37)13-4-7-19(30)18(29)10-13)11-16-14(5-6-15-22(16)26(36)32(38)24(15)34)23(28)12-3-8-20(33)21(9-12)39-2/h3-5,7-10,15-17,22-23,33,38H,6,11H2,1-2H3
InChIKeyPWIFQTASZZGEQZ-UHFFFAOYSA-N
XLogP3.81
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.96
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659066
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659064
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4693668
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659056
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657573
8-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4258974
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658367
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6657597
8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4230975
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4590622
8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 4228949
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3689058

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3661446) is 8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-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-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-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(c4ccc(F)c(Cl)c4)C(=O)C32C)ccc1O.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is PWIFQTASZZGEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN2O7/c1-28-17(25(35)31(27(28)37)13-4-7-19(30)18(29)10-13)11-16-14(5-6-15-22(16)26(36)32(38)24(15)34)23(28)12-3-8-20(33)21(9-12)39-2/h3-5,7-10,15-17,22-23,33,38H,6,11H2,1-2H3.
What are the key properties of 8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 554.96 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3661446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).