6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid

C25H26BrNO7 — CID 98321903

IUPAC6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1OC
InChIInChI=1S/C25H26BrNO7/c1-33-18-12-9-16(14-19(18)34-2)22-21(23(30)15-7-10-17(26)11-8-15)24(31)25(32)27(22)13-5-3-4-6-20(28)29/h7-12,14,22,30H,3-6,13H2,1-2H3,(H,28,29)/b23-21+/t22-/m1/s1
InChIKeyOGPACRMKZKZWFX-HOGKFDNTSA-N
MW532.39 g/mol
LogP4.53
Rot. Bonds10

About 6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid

6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 98321903) has the molecular formula C25H26BrNO7 and a molecular weight of 532.39 g/mol. Its IUPAC name is 6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID98321903
Molecular FormulaC25H26BrNO7
Molecular Weight532.39 g/mol
Exact Mass531.09
IUPAC Name6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1OC
InChIInChI=1S/C25H26BrNO7/c1-33-18-12-9-16(14-19(18)34-2)22-21(23(30)15-7-10-17(26)11-8-15)24(31)25(32)27(22)13-5-3-4-6-20(28)29/h7-12,14,22,30H,3-6,13H2,1-2H3,(H,28,29)/b23-21+/t22-/m1/s1
InChIKeyOGPACRMKZKZWFX-HOGKFDNTSA-N
XLogP4.53
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.39
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 5346770
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615148
3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 40601983
6-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98338243
(5S)-5-(3,4-dimethoxyphenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7008291
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44655534
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 6250731
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 3561397
4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40641817
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 98329531
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367409
3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 7013212

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 98321903) is 6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1OC.
What is the InChIKey of 6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is OGPACRMKZKZWFX-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H26BrNO7/c1-33-18-12-9-16(14-19(18)34-2)22-21(23(30)15-7-10-17(26)11-8-15)24(31)25(32)27(22)13-5-3-4-6-20(28)29/h7-12,14,22,30H,3-6,13H2,1-2H3,(H,28,29)/b23-21+/t22-/m1/s1.
What are the key properties of 6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 532.39 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 98321903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).