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

C25H26ClNO7 — CID 3133191

IUPAC6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCCCC(=O)O)c(OC)c1
InChIInChI=1S/C25H26ClNO7/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)
InChIKeyJYZRSMFCDLPWCU-UHFFFAOYSA-N
MW487.94 g/mol
LogP4.42
Rot. Bonds10

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

6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 3133191) has the molecular formula C25H26ClNO7 and a molecular weight of 487.94 g/mol. Its IUPAC name is 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID3133191
Molecular FormulaC25H26ClNO7
Molecular Weight487.94 g/mol
Exact Mass487.14
IUPAC Name6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCCCC(=O)O)c(OC)c1
InChIInChI=1S/C25H26ClNO7/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)
InChIKeyJYZRSMFCDLPWCU-UHFFFAOYSA-N
XLogP4.42
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 54.42
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-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 5322349
4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443443
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 6969628
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28557699
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 5442713
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 5322378
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5443989
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1078379
4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 6614963
3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1130628
6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 3144952
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496584

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 3133191) is 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is COc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCCCC(=O)O)c(OC)c1.
What is the InChIKey of 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is JYZRSMFCDLPWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO7/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).
What are the key properties of 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 487.94 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 3133191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).