3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium

C21H23N2O4+ — CID 7307591

IUPAC3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH3+])[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-27-16-10-8-15(9-11-16)19(24)17-18(14-6-3-2-4-7-14)23(13-5-12-22)21(26)20(17)25/h2-4,6-11,18,24H,5,12-13,22H2,1H3/p+1/t18-/m1/s1
InChIKeyXZZMEWDLRRKYOG-GOSISDBHSA-O
MW367.43 g/mol
LogP1.75
Rot. Bonds6

About 3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium

3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium (PubChem CID 7307591) has the molecular formula C21H23N2O4+ and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium.

Molecular Properties

Compound Name3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium
PubChem CID7307591
Molecular FormulaC21H23N2O4+
Molecular Weight367.43 g/mol
Exact Mass367.17
IUPAC Name3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH3+])[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-27-16-10-8-15(9-11-16)19(24)17-18(14-6-3-2-4-7-14)23(13-5-12-22)21(26)20(17)25/h2-4,6-11,18,24H,5,12-13,22H2,1H3/p+1/t18-/m1/s1
InChIKeyXZZMEWDLRRKYOG-GOSISDBHSA-O
XLogP1.75
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 6243946
(4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride
CID 90485797
(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 95166833
(4E)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 57398000
6-[(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoate
CID 7410020
1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5178963
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367551
(4Z)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5337292
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612856
(5S)-1-[2-(2-hydroxyethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 92823341
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3404007
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108599246

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium?
The IUPAC name of 3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium (CID 7307591) is 3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium.
What is the SMILES notation for 3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium?
The canonical SMILES for 3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium is COc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH3+])[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium?
The InChIKey is XZZMEWDLRRKYOG-GOSISDBHSA-O. The full InChI is InChI=1S/C21H22N2O4/c1-27-16-10-8-15(9-11-16)19(24)17-18(14-6-3-2-4-7-14)23(13-5-12-22)21(26)20(17)25/h2-4,6-11,18,24H,5,12-13,22H2,1H3/p+1/t18-/m1/s1.
What are the key properties of 3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium?
3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium has a molecular weight of 367.43 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propylazanium is sourced from PubChem (CID 7307591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).