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

C25H26FNO7 — CID 5322349

IUPAC6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCCCC(=O)O)c(OC)c1
InChIInChI=1S/C25H26FNO7/c1-33-17-11-12-18(19(14-17)34-2)22-21(23(30)15-7-9-16(26)10-8-15)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+
InChIKeyMJCQNDOHTZLGTK-XTQSDGFTSA-N
MW471.48 g/mol
LogP3.91
Rot. Bonds10

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

6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 5322349) has the molecular formula C25H26FNO7 and a molecular weight of 471.48 g/mol. Its IUPAC name is 6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID5322349
Molecular FormulaC25H26FNO7
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCCCC(=O)O)c(OC)c1
InChIInChI=1S/C25H26FNO7/c1-33-17-11-12-18(19(14-17)34-2)22-21(23(30)15-7-9-16(26)10-8-15)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+
InChIKeyMJCQNDOHTZLGTK-XTQSDGFTSA-N
XLogP3.91
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.91
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-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 3133191
4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443443
4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 6614963
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108614986
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 6969628
(4E,5R)-5-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98378017
2-[(2R)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 1046669
3-[2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751457
4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5346761
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3792031
(4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6305167
3-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 23823310

Frequently Asked Questions

What is the IUPAC name of 6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 5322349) is 6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is COc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCCCC(=O)O)c(OC)c1.
What is the InChIKey of 6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is MJCQNDOHTZLGTK-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H26FNO7/c1-33-17-11-12-18(19(14-17)34-2)22-21(23(30)15-7-9-16(26)10-8-15)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+.
What are the key properties of 6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 471.48 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 5322349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).