3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid

C22H21NO6 — CID 3140895

IUPAC3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)O)c1
InChIInChI=1S/C22H21NO6/c1-13-6-8-14(9-7-13)20(26)18-19(15-4-3-5-16(12-15)29-2)23(11-10-17(24)25)22(28)21(18)27/h3-9,12,19,26H,10-11H2,1-2H3,(H,24,25)
InChIKeyXQRNYNDVDCRSIM-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.90
Rot. Bonds6

About 3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid

3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid (PubChem CID 3140895) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
PubChem CID3140895
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)O)c1
InChIInChI=1S/C22H21NO6/c1-13-6-8-14(9-7-13)20(26)18-19(15-4-3-5-16(12-15)29-2)23(11-10-17(24)25)22(28)21(18)27/h3-9,12,19,26H,10-11H2,1-2H3,(H,24,25)
InChIKeyXQRNYNDVDCRSIM-UHFFFAOYSA-N
XLogP2.90
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 19616443
3-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 7447236
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6997030
4-[3-[hydroxy(phenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 2879245
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1324995
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1324996
3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 7013212
3-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 23823310
3-[(2R,3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98512563
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5291719
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 7082493
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5291492

Frequently Asked Questions

What is the IUPAC name of 3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid (CID 3140895) is 3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is COc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCC(=O)O)c1.
What is the InChIKey of 3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The InChIKey is XQRNYNDVDCRSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-13-6-8-14(9-7-13)20(26)18-19(15-4-3-5-16(12-15)29-2)23(11-10-17(24)25)22(28)21(18)27/h3-9,12,19,26H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid has a molecular weight of 395.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 3140895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).