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

C33H24ClF4N3O7 — CID 5112481

IUPAC6a-(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
SMILESO=C1C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1O
InChIInChI=1S/C33H24ClF4N3O7/c34-16-3-1-15(2-4-16)32-24(29(44)40(31(32)46)39-18-7-5-17(35)6-8-18)14-22-20(10-11-21-26(22)30(45)41(47)28(21)43)27(32)23-13-19(9-12-25(23)42)48-33(36,37)38/h1-10,12-13,21-22,24,26-27,39,42,47H,11,14H2
InChIKeyQDBKMHWIGOYDSH-UHFFFAOYSA-N
MW686.01 g/mol
LogP5.46
Rot. Bonds5

About 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

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 (PubChem CID 5112481) has the molecular formula C33H24ClF4N3O7 and a molecular weight of 686.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6a-(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
PubChem CID5112481
Molecular FormulaC33H24ClF4N3O7
Molecular Weight686.01 g/mol
Exact Mass685.12
IUPAC Name6a-(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
SMILESO=C1C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1O
InChIInChI=1S/C33H24ClF4N3O7/c34-16-3-1-15(2-4-16)32-24(29(44)40(31(32)46)39-18-7-5-17(35)6-8-18)14-22-20(10-11-21-26(22)30(45)41(47)28(21)43)27(32)23-13-19(9-12-25(23)42)48-33(36,37)38/h1-10,12-13,21-22,24,26-27,39,42,47H,11,14H2
InChIKeyQDBKMHWIGOYDSH-UHFFFAOYSA-N
XLogP5.46
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.01
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648956
(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-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 6648950
(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,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
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6648977
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6648974
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6648979
methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 3565952
2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-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 4118636
6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3248266
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5165181
2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-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 5008640

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1O.
What is the InChIKey of 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?
The InChIKey is QDBKMHWIGOYDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClF4N3O7/c34-16-3-1-15(2-4-16)32-24(29(44)40(31(32)46)39-18-7-5-17(35)6-8-18)14-22-20(10-11-21-26(22)30(45)41(47)28(21)43)27(32)23-13-19(9-12-25(23)42)48-33(36,37)38/h1-10,12-13,21-22,24,26-27,39,42,47H,11,14H2.
What are the key properties of 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?
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 has a molecular weight of 686.01 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5112481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).