[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate

C25H30N2O3 — CID 3449381

IUPAC[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
SMILESCC(C)c1ccc(C2C(=C([O-])c3ccccc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C25H30N2O3/c1-17(2)18-11-13-19(14-12-18)22-21(23(28)20-9-6-5-7-10-20)24(29)25(30)27(22)16-8-15-26(3)4/h5-7,9-14,17,22,28H,8,15-16H2,1-4H3
InChIKeyGSCQXKALHAYPIB-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.57
Rot. Bonds7

About [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate

[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate (PubChem CID 3449381) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate.

Molecular Properties

Compound Name[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
PubChem CID3449381
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
SMILESCC(C)c1ccc(C2C(=C([O-])c3ccccc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C25H30N2O3/c1-17(2)18-11-13-19(14-12-18)22-21(23(28)20-9-6-5-7-10-20)24(29)25(30)27(22)16-8-15-26(3)4/h5-7,9-14,17,22,28H,8,15-16H2,1-4H3
InChIKeyGSCQXKALHAYPIB-UHFFFAOYSA-N
XLogP1.57
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5134816
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
CID 6311033
[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4920448
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 44664757
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5104607
[2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 5124861
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5252978
4-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]butanoic acid
CID 1122775
(4E,5R)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98366980
4-[(4E,5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]butanoic acid
CID 5443445
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6238319
(5R)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6996380

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate?
The IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate (CID 3449381) is [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate.
What is the SMILES notation for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate?
The canonical SMILES for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate is CC(C)c1ccc(C2C(=C([O-])c3ccccc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1.
What is the InChIKey of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate?
The InChIKey is GSCQXKALHAYPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-17(2)18-11-13-19(14-12-18)22-21(23(28)20-9-6-5-7-10-20)24(29)25(30)27(22)16-8-15-26(3)4/h5-7,9-14,17,22,28H,8,15-16H2,1-4H3.
What are the key properties of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate?
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate has a molecular weight of 406.53 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate is sourced from PubChem (CID 3449381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).