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

C25H26ClNO7 — CID 3144952

IUPAC6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCCCC(=O)O)C2c2ccccc2Cl)cc1OC
InChIInChI=1S/C25H26ClNO7/c1-33-18-12-11-15(14-19(18)34-2)23(30)21-22(16-8-5-6-9-17(16)26)27(25(32)24(21)31)13-7-3-4-10-20(28)29/h5-6,8-9,11-12,14,22,30H,3-4,7,10,13H2,1-2H3,(H,28,29)
InChIKeyLXDVLATUNZZWJF-UHFFFAOYSA-N
MW487.94 g/mol
LogP4.42
Rot. Bonds10

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

6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 3144952) has the molecular formula C25H26ClNO7 and a molecular weight of 487.94 g/mol. Its IUPAC name is 6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID3144952
Molecular FormulaC25H26ClNO7
Molecular Weight487.94 g/mol
Exact Mass487.14
IUPAC Name6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCCCC(=O)O)C2c2ccccc2Cl)cc1OC
InChIInChI=1S/C25H26ClNO7/c1-33-18-12-11-15(14-19(18)34-2)23(30)21-22(16-8-5-6-9-17(16)26)27(25(32)24(21)31)13-7-3-4-10-20(28)29/h5-6,8-9,11-12,14,22,30H,3-4,7,10,13H2,1-2H3,(H,28,29)
InChIKeyLXDVLATUNZZWJF-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

4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345476
6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 5346770
6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 3133191
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651844
(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456233
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456234
3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1130628
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 5389833
(4E)-1-butyl-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614787
4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5346761
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108652447
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640621

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 3144952) is 6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCCCC(=O)O)C2c2ccccc2Cl)cc1OC.
What is the InChIKey of 6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is LXDVLATUNZZWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO7/c1-33-18-12-11-15(14-19(18)34-2)23(30)21-22(16-8-5-6-9-17(16)26)27(25(32)24(21)31)13-7-3-4-10-20(28)29/h5-6,8-9,11-12,14,22,30H,3-4,7,10,13H2,1-2H3,(H,28,29).
What are the key properties of 6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-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-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 3144952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).