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

C32H25ClFN3O6 — CID 4534301

IUPAC6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(O)cc3)C2C(=O)N1O
InChIInChI=1S/C32H25ClFN3O6/c33-18-5-3-17(4-6-18)32-25(29(40)36(31(32)42)35-20-9-7-19(34)8-10-20)15-24-22(27(32)16-1-11-21(38)12-2-16)13-14-23-26(24)30(41)37(43)28(23)39/h1-13,23-27,35,38,43H,14-15H2
InChIKeyRHWMOZNBFFBLSR-UHFFFAOYSA-N
MW602.02 g/mol
LogP4.56
Rot. Bonds4

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

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4534301) has the molecular formula C32H25ClFN3O6 and a molecular weight of 602.02 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4534301
Molecular FormulaC32H25ClFN3O6
Molecular Weight602.02 g/mol
Exact Mass601.14
IUPAC Name6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(O)cc3)C2C(=O)N1O
InChIInChI=1S/C32H25ClFN3O6/c33-18-5-3-17(4-6-18)32-25(29(40)36(31(32)42)35-20-9-7-19(34)8-10-20)15-24-22(27(32)16-1-11-21(38)12-2-16)13-14-23-26(24)30(41)37(43)28(23)39/h1-13,23-27,35,38,43H,14-15H2
InChIKeyRHWMOZNBFFBLSR-UHFFFAOYSA-N
XLogP4.56
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.02
LogP ≤ 54.56
H-Bond Donors ≤ 53
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

2-tert-butyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4534302
6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4259200
(3aS,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649409
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648577
2-(1-benzylpiperidin-4-yl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4534308
2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4218988
2-tert-butyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3647057
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-methylphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5219666
(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648118
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6649503
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6650705
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5112481

Frequently Asked Questions

What is the IUPAC name of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4534301) is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(O)cc3)C2C(=O)N1O.
What is the InChIKey of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is RHWMOZNBFFBLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClFN3O6/c33-18-5-3-17(4-6-18)32-25(29(40)36(31(32)42)35-20-9-7-19(34)8-10-20)15-24-22(27(32)16-1-11-21(38)12-2-16)13-14-23-26(24)30(41)37(43)28(23)39/h1-13,23-27,35,38,43H,14-15H2.
What are the key properties of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 602.02 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4534301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).