2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C25H20N2O6 — CID 108667668

IUPAC2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCOc1ccccc1C1/C(=C(/O)c2ccncc2)C(=O)C(=O)N1c1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H20N2O6/c1-33-19-5-3-2-4-18(19)22-21(23(30)16-10-12-26-13-11-16)24(31)25(32)27(22)17-8-6-15(7-9-17)14-20(28)29/h2-13,22,30H,14H2,1H3,(H,28,29)/b23-21-
InChIKeyWLXPZLWIQINATE-LNVKXUELSA-N
MW444.44 g/mol
LogP3.34
Rot. Bonds6

About 2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108667668) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID108667668
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCOc1ccccc1C1/C(=C(/O)c2ccncc2)C(=O)C(=O)N1c1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H20N2O6/c1-33-19-5-3-2-4-18(19)22-21(23(30)16-10-12-26-13-11-16)24(31)25(32)27(22)17-8-6-15(7-9-17)14-20(28)29/h2-13,22,30H,14H2,1H3,(H,28,29)/b23-21-
InChIKeyWLXPZLWIQINATE-LNVKXUELSA-N
XLogP3.34
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 45457052
2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667689
2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667681
2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667642
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
(4Z)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 58044946
methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667466
methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108684998
methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667515
methyl 2-[4-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685051
(4E)-1-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578989
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108667808

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108667668) is 2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is COc1ccccc1C1/C(=C(/O)c2ccncc2)C(=O)C(=O)N1c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is WLXPZLWIQINATE-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-33-19-5-3-2-4-18(19)22-21(23(30)16-10-12-26-13-11-16)24(31)25(32)27(22)17-8-6-15(7-9-17)14-20(28)29/h2-13,22,30H,14H2,1H3,(H,28,29)/b23-21-.
What are the key properties of 2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 444.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108667668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).