6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid

C25H27NO7 — CID 5346770

IUPAC6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1OC
InChIInChI=1S/C25H27NO7/c1-32-18-13-12-17(15-19(18)33-2)22-21(23(29)16-9-5-3-6-10-16)24(30)25(31)26(22)14-8-4-7-11-20(27)28/h3,5-6,9-10,12-13,15,22,29H,4,7-8,11,14H2,1-2H3,(H,27,28)/b23-21+
InChIKeyYPJLFXJZYHBSQG-XTQSDGFTSA-N
MW453.49 g/mol
LogP3.77
Rot. Bonds10

About 6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid

6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 5346770) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is 6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID5346770
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1OC
InChIInChI=1S/C25H27NO7/c1-32-18-13-12-17(15-19(18)33-2)22-21(23(29)16-9-5-3-6-10-16)24(30)25(31)26(22)14-8-4-7-11-20(27)28/h3,5-6,9-10,12-13,15,22,29H,4,7-8,11,14H2,1-2H3,(H,27,28)/b23-21+
InChIKeyYPJLFXJZYHBSQG-XTQSDGFTSA-N
XLogP3.77
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.77
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

3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 40601983
6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98321903
(5S)-5-(3,4-dimethoxyphenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7008291
4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40641817
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 51855524
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378023
N-[2-[(2R,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 98315074
6-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5310646
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614877
1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3783942
4-[3-[hydroxy(phenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 2879245
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 6250731

Frequently Asked Questions

What is the IUPAC name of 6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 5346770) is 6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is COc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1OC.
What is the InChIKey of 6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is YPJLFXJZYHBSQG-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H27NO7/c1-32-18-13-12-17(15-19(18)33-2)22-21(23(29)16-9-5-3-6-10-16)24(30)25(31)26(22)14-8-4-7-11-20(27)28/h3,5-6,9-10,12-13,15,22,29H,4,7-8,11,14H2,1-2H3,(H,27,28)/b23-21+.
What are the key properties of 6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 453.49 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 5346770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).