3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

C36H30BrClN2O8 — CID 4133110

IUPAC3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
SMILESCOc1cc(Br)cc(C2C3=CCC4C(=O)N(CCC(=O)O)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)c1O
InChIInChI=1S/C36H30BrClN2O8/c1-48-27-15-19(37)14-25(31(27)43)30-22-10-11-23-29(34(46)39(32(23)44)13-12-28(41)42)24(22)17-26-33(45)40(21-9-5-8-20(38)16-21)35(47)36(26,30)18-6-3-2-4-7-18/h2-10,14-16,23-24,26,29-30,43H,11-13,17H2,1H3,(H,41,42)
InChIKeySULBIDYUPCVKGK-UHFFFAOYSA-N
MW734.00 g/mol
LogP5.45
Rot. Bonds7

About 3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 4133110) has the molecular formula C36H30BrClN2O8 and a molecular weight of 734.00 g/mol. Its IUPAC name is 3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
PubChem CID4133110
Molecular FormulaC36H30BrClN2O8
Molecular Weight734.00 g/mol
Exact Mass732.09
IUPAC Name3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
SMILESCOc1cc(Br)cc(C2C3=CCC4C(=O)N(CCC(=O)O)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)c1O
InChIInChI=1S/C36H30BrClN2O8/c1-48-27-15-19(37)14-25(31(27)43)30-22-10-11-23-29(34(46)39(32(23)44)13-12-28(41)42)24(22)17-26-33(45)40(21-9-5-8-20(38)16-21)35(47)36(26,30)18-6-3-2-4-7-18/h2-10,14-16,23-24,26,29-30,43H,11-13,17H2,1H3,(H,41,42)
InChIKeySULBIDYUPCVKGK-UHFFFAOYSA-N
XLogP5.45
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.00
LogP ≤ 55.45
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 3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-2-ethyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651869
3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4227343
3-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4195011
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6652888
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651338
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652858
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6651747
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6652659
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652873
3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 5167885
3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 3555821
8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5102509

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The IUPAC name of 3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 4133110) is 3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is COc1cc(Br)cc(C2C3=CCC4C(=O)N(CCC(=O)O)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)c1O.
What is the InChIKey of 3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The InChIKey is SULBIDYUPCVKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BrClN2O8/c1-48-27-15-19(37)14-25(31(27)43)30-22-10-11-23-29(34(46)39(32(23)44)13-12-28(41)42)24(22)17-26-33(45)40(21-9-5-8-20(38)16-21)35(47)36(26,30)18-6-3-2-4-7-18/h2-10,14-16,23-24,26,29-30,43H,11-13,17H2,1H3,(H,41,42).
What are the key properties of 3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?
3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 734.00 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 4133110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).