6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid

C24H24N2O8 — CID 2878347

IUPAC6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCCCC(=O)O)C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O8/c1-34-16-12-10-15(11-13-16)22(29)20-21(17-7-4-5-8-18(17)26(32)33)25(24(31)23(20)30)14-6-2-3-9-19(27)28/h4-5,7-8,10-13,21,29H,2-3,6,9,14H2,1H3,(H,27,28)
InChIKeyGSWSJZMWRBNGQA-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.67
Rot. Bonds10

About 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid

6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 2878347) has the molecular formula C24H24N2O8 and a molecular weight of 468.46 g/mol. Its IUPAC name is 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID2878347
Molecular FormulaC24H24N2O8
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Name6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCCCC(=O)O)C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O8/c1-34-16-12-10-15(11-13-16)22(29)20-21(17-7-4-5-8-18(17)26(32)33)25(24(31)23(20)30)14-6-2-3-9-19(27)28/h4-5,7-8,10-13,21,29H,2-3,6,9,14H2,1H3,(H,27,28)
InChIKeyGSWSJZMWRBNGQA-UHFFFAOYSA-N
XLogP3.67
TPSA147.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2881899
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1120756
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6035197
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3407205
6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2878398
(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 98378425
1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3300578
6-[(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoate
CID 7410020
2-[(2R,3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 6981368
4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443443
(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41040329
6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 3133191

Frequently Asked Questions

What is the IUPAC name of 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 2878347) is 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCCCC(=O)O)C2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is GSWSJZMWRBNGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c1-34-16-12-10-15(11-13-16)22(29)20-21(17-7-4-5-8-18(17)26(32)33)25(24(31)23(20)30)14-6-2-3-9-19(27)28/h4-5,7-8,10-13,21,29H,2-3,6,9,14H2,1H3,(H,27,28).
What are the key properties of 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 468.46 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 2878347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).