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

C37H32BrClFN3O8 — CID 5188641

IUPAC4-[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
SMILESCOc1cc(Br)cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O
InChIInChI=1S/C37H32BrClFN3O8/c1-51-28-16-19(38)15-26(32(28)46)31-23-12-13-24-30(35(49)42(33(24)47)14-2-3-29(44)45)25(23)17-27-34(48)43(41-22-10-8-21(40)9-11-22)36(50)37(27,31)18-4-6-20(39)7-5-18/h4-12,15-16,24-25,27,30-31,41,46H,2-3,13-14,17H2,1H3,(H,44,45)
InChIKeyDIIONNWMHDASEJ-UHFFFAOYSA-N
MW781.03 g/mol
LogP5.81
Rot. Bonds9

About 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

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 (PubChem CID 5188641) has the molecular formula C37H32BrClFN3O8 and a molecular weight of 781.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID5188641
Molecular FormulaC37H32BrClFN3O8
Molecular Weight781.03 g/mol
Exact Mass779.10
IUPAC Name4-[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
SMILESCOc1cc(Br)cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O
InChIInChI=1S/C37H32BrClFN3O8/c1-51-28-16-19(38)15-26(32(28)46)31-23-12-13-24-30(35(49)42(33(24)47)14-2-3-29(44)45)25(23)17-27-34(48)43(41-22-10-8-21(40)9-11-22)36(50)37(27,31)18-4-6-20(39)7-5-18/h4-12,15-16,24-25,27,30-31,41,46H,2-3,13-14,17H2,1H3,(H,44,45)
InChIKeyDIIONNWMHDASEJ-UHFFFAOYSA-N
XLogP5.81
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.03
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-[(3aS,6R,6aS,9aR,10aS,10bR)-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]hexanoic acid
CID 6648822
6-[6-(3-chloro-4-hydroxy-5-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]hexanoic acid
CID 3620092
6-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4189147
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6650266
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-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]hexanoic acid
CID 6648594
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-chloro-4-hydroxy-5-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]propanoic acid
CID 6650112
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6649202
3-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 3707433
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-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]propanoic acid
CID 6648592
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6648213
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648794
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6648214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(Br)cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O.
What is the InChIKey of 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?
The InChIKey is DIIONNWMHDASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BrClFN3O8/c1-51-28-16-19(38)15-26(32(28)46)31-23-12-13-24-30(35(49)42(33(24)47)14-2-3-29(44)45)25(23)17-27-34(48)43(41-22-10-8-21(40)9-11-22)36(50)37(27,31)18-4-6-20(39)7-5-18/h4-12,15-16,24-25,27,30-31,41,46H,2-3,13-14,17H2,1H3,(H,44,45).
What are the key properties of 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?
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 has a molecular weight of 781.03 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5188641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).