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

C24H24N2O8 — CID 2878398

IUPAC6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCCCC(=O)O)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O8/c1-34-18-11-9-15(10-12-18)22(29)20-21(16-6-5-7-17(14-16)26(32)33)25(24(31)23(20)30)13-4-2-3-8-19(27)28/h5-7,9-12,14,21,29H,2-4,8,13H2,1H3,(H,27,28)
InChIKeyZAYLLIKFBIYHPR-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.67
Rot. Bonds10

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

6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 2878398) 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-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID2878398
Molecular FormulaC24H24N2O8
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Name6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCCCC(=O)O)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O8/c1-34-18-11-9-15(10-12-18)22(29)20-21(16-6-5-7-17(14-16)26(32)33)25(24(31)23(20)30)13-4-2-3-8-19(27)28/h5-7,9-12,14,21,29H,2-4,8,13H2,1H3,(H,27,28)
InChIKeyZAYLLIKFBIYHPR-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'}

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Related Compounds

4-[(2S,3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98376019
4-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443429
(5R)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 129374257
6-[(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoate
CID 7410020
6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2878347
(4E,5S)-1-hexadecyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98381078
4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2908305
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 126477588
4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 6969029
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 124523610
1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4020954
(4E,5R)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98317977

Frequently Asked Questions

What is the IUPAC name of 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 2878398) is 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCCCC(=O)O)C2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is ZAYLLIKFBIYHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c1-34-18-11-9-15(10-12-18)22(29)20-21(16-6-5-7-17(14-16)26(32)33)25(24(31)23(20)30)13-4-2-3-8-19(27)28/h5-7,9-12,14,21,29H,2-4,8,13H2,1H3,(H,27,28).
What are the key properties of 6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-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-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 2878398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).