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

C43H33ClFN3O6 — CID 3349157

IUPAC6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4C4=COc5ccc(O)cc5C4)C3C2=O)cc1
InChIInChI=1S/C43H33ClFN3O6/c1-2-23-3-13-30(14-4-23)47-39(50)33-17-16-32-34(37(33)41(47)52)21-35-40(51)48(46-29-11-9-28(45)10-12-29)42(53)43(35,26-5-7-27(44)8-6-26)38(32)25-19-24-20-31(49)15-18-36(24)54-22-25/h2-16,18,20,22,33-35,37-38,46,49H,1,17,19,21H2
InChIKeyZLCBAQXAGHDASB-UHFFFAOYSA-N
MW742.20 g/mol
LogP7.37
Rot. Bonds6

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

6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3349157) has the molecular formula C43H33ClFN3O6 and a molecular weight of 742.20 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3349157
Molecular FormulaC43H33ClFN3O6
Molecular Weight742.20 g/mol
Exact Mass741.20
IUPAC Name6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4C4=COc5ccc(O)cc5C4)C3C2=O)cc1
InChIInChI=1S/C43H33ClFN3O6/c1-2-23-3-13-30(14-4-23)47-39(50)33-17-16-32-34(37(33)41(47)52)21-35-40(51)48(46-29-11-9-28(45)10-12-29)42(53)43(35,26-5-7-27(44)8-6-26)38(32)25-19-24-20-31(49)15-18-36(24)54-22-25/h2-16,18,20,22,33-35,37-38,46,49H,1,17,19,21H2
InChIKeyZLCBAQXAGHDASB-UHFFFAOYSA-N
XLogP7.37
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.20
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-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

(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651082
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651083
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651104
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651097
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 4143456
6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-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 5009608
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-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 6649481
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6650241
2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3616189
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648721
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-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 6648949
(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649584

Frequently Asked Questions

What is the IUPAC name of 6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-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)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3349157) is 6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-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)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-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)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4C4=COc5ccc(O)cc5C4)C3C2=O)cc1.
What is the InChIKey of 6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is ZLCBAQXAGHDASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33ClFN3O6/c1-2-23-3-13-30(14-4-23)47-39(50)33-17-16-32-34(37(33)41(47)52)21-35-40(51)48(46-29-11-9-28(45)10-12-29)42(53)43(35,26-5-7-27(44)8-6-26)38(32)25-19-24-20-31(49)15-18-36(24)54-22-25/h2-16,18,20,22,33-35,37-38,46,49H,1,17,19,21H2.
What are the key properties of 6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 742.20 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3349157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).