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

C37H32BrCl2N3O9 — CID 5167885

IUPAC3-[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
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(CCC(=O)O)C(=O)C42)C3c2cc(Br)cc(OC)c2O)cc1
InChIInChI=1S/C37H32BrCl2N3O9/c1-51-20-6-3-17(4-7-20)37-25(34(48)43(36(37)50)41-27-10-5-19(39)15-26(27)40)16-23-21(31(37)24-13-18(38)14-28(52-2)32(24)46)8-9-22-30(23)35(49)42(33(22)47)12-11-29(44)45/h3-8,10,13-15,22-23,25,30-31,41,46H,9,11-12,16H2,1-2H3,(H,44,45)
InChIKeyNQQSOGFEYJMYSC-UHFFFAOYSA-N
MW813.48 g/mol
LogP5.94
Rot. Bonds9

About 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

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 (PubChem CID 5167885) has the molecular formula C37H32BrCl2N3O9 and a molecular weight of 813.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID5167885
Molecular FormulaC37H32BrCl2N3O9
Molecular Weight813.48 g/mol
Exact Mass811.07
IUPAC Name3-[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
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(CCC(=O)O)C(=O)C42)C3c2cc(Br)cc(OC)c2O)cc1
InChIInChI=1S/C37H32BrCl2N3O9/c1-51-20-6-3-17(4-7-20)37-25(34(48)43(36(37)50)41-27-10-5-19(39)15-26(27)40)16-23-21(31(37)24-13-18(38)14-28(52-2)32(24)46)8-9-22-30(23)35(49)42(33(22)47)12-11-29(44)45/h3-8,10,13-15,22-23,25,30-31,41,46H,9,11-12,16H2,1-2H3,(H,44,45)
InChIKeyNQQSOGFEYJMYSC-UHFFFAOYSA-N
XLogP5.94
TPSA162.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.48
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(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 with MolForge

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Related Compounds

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4638943
3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 3388952
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-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]butanoic acid
CID 6654445
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6654218
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6654597
6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4050256
4-[8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 3594837
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6655624
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4197173
4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 5188641
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-ethyl-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655175
6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 5206999

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(CCC(=O)O)C(=O)C42)C3c2cc(Br)cc(OC)c2O)cc1.
What is the InChIKey of 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?
The InChIKey is NQQSOGFEYJMYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BrCl2N3O9/c1-51-20-6-3-17(4-7-20)37-25(34(48)43(36(37)50)41-27-10-5-19(39)15-26(27)40)16-23-21(31(37)24-13-18(38)14-28(52-2)32(24)46)8-9-22-30(23)35(49)42(33(22)47)12-11-29(44)45/h3-8,10,13-15,22-23,25,30-31,41,46H,9,11-12,16H2,1-2H3,(H,44,45).
What are the key properties of 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?
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 has a molecular weight of 813.48 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5167885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).