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

C40H32Cl2FN3O7 — CID 4142566

IUPAC2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C2CC2C(=O)N(Nc3ccc(F)cc3)C(=O)C21c1ccc(Cl)cc1
InChIInChI=1S/C40H32Cl2FN3O7/c1-52-31-17-26(47)18-32(53-2)34(31)35-27-15-16-28-33(38(50)45(36(28)48)25-13-7-22(42)8-14-25)29(27)19-30-37(49)46(44-24-11-9-23(43)10-12-24)39(51)40(30,35)20-3-5-21(41)6-4-20/h3-15,17-18,28-30,33,35,44,47H,16,19H2,1-2H3
InChIKeyIEHMKOFITSASID-UHFFFAOYSA-N
MW756.61 g/mol
LogP7.04
Rot. Bonds7

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

2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4142566) has the molecular formula C40H32Cl2FN3O7 and a molecular weight of 756.61 g/mol. Its IUPAC name is 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4142566
Molecular FormulaC40H32Cl2FN3O7
Molecular Weight756.61 g/mol
Exact Mass755.16
IUPAC Name2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C2CC2C(=O)N(Nc3ccc(F)cc3)C(=O)C21c1ccc(Cl)cc1
InChIInChI=1S/C40H32Cl2FN3O7/c1-52-31-17-26(47)18-32(53-2)34(31)35-27-15-16-28-33(38(50)45(36(28)48)25-13-7-22(42)8-14-25)29(27)19-30-37(49)46(44-24-11-9-23(43)10-12-24)39(51)40(30,35)20-3-5-21(41)6-4-20/h3-15,17-18,28-30,33,35,44,47H,16,19H2,1-2H3
InChIKeyIEHMKOFITSASID-UHFFFAOYSA-N
XLogP7.04
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.61
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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

6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4225731
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649950
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3305189
6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4986641
(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648497
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649176
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649197
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649940
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5105599
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3566187
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-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4641780

Frequently Asked Questions

What is the IUPAC name of 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4142566) is 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C2CC2C(=O)N(Nc3ccc(F)cc3)C(=O)C21c1ccc(Cl)cc1.
What is the InChIKey of 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is IEHMKOFITSASID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2FN3O7/c1-52-31-17-26(47)18-32(53-2)34(31)35-27-15-16-28-33(38(50)45(36(28)48)25-13-7-22(42)8-14-25)29(27)19-30-37(49)46(44-24-11-9-23(43)10-12-24)39(51)40(30,35)20-3-5-21(41)6-4-20/h3-15,17-18,28-30,33,35,44,47H,16,19H2,1-2H3.
What are the key properties of 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 756.61 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4142566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).