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

C37H32ClFN2O8 — CID 3498320

IUPAC2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-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(C(C)=O)cc4)C(=O)C3C2CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21C
InChIInChI=1S/C37H32ClFN2O8/c1-17(42)18-5-7-19(8-6-18)40-33(44)23-11-10-22-24(30(23)35(40)46)16-25-34(45)41(20-9-12-27(39)26(38)13-20)36(47)37(25,2)32(22)31-28(48-3)14-21(43)15-29(31)49-4/h5-10,12-15,23-25,30,32,43H,11,16H2,1-4H3
InChIKeyFECRUGDWUTZNFP-UHFFFAOYSA-N
MW687.12 g/mol
LogP5.84
Rot. Bonds6

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

2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3498320) has the molecular formula C37H32ClFN2O8 and a molecular weight of 687.12 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3498320
Molecular FormulaC37H32ClFN2O8
Molecular Weight687.12 g/mol
Exact Mass686.18
IUPAC Name2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-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(C(C)=O)cc4)C(=O)C3C2CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21C
InChIInChI=1S/C37H32ClFN2O8/c1-17(42)18-5-7-19(8-6-18)40-33(44)23-11-10-22-24(30(23)35(40)46)16-25-34(45)41(20-9-12-27(39)26(38)13-20)36(47)37(25,2)32(22)31-28(48-3)14-21(43)15-29(31)49-4/h5-10,12-15,23-25,30,32,43H,11,16H2,1-4H3
InChIKeyFECRUGDWUTZNFP-UHFFFAOYSA-N
XLogP5.84
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.12
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658504
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657474
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657361
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655878
2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4598934
2-(4-benzoylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4689497
2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4656542
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3685751
3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4293583
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
2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150242
(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

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3498320) is 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-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(C(C)=O)cc4)C(=O)C3C2CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21C.
What is the InChIKey of 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is FECRUGDWUTZNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClFN2O8/c1-17(42)18-5-7-19(8-6-18)40-33(44)23-11-10-22-24(30(23)35(40)46)16-25-34(45)41(20-9-12-27(39)26(38)13-20)36(47)37(25,2)32(22)31-28(48-3)14-21(43)15-29(31)49-4/h5-10,12-15,23-25,30,32,43H,11,16H2,1-4H3.
What are the key properties of 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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 687.12 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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 3498320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).