1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate

C22H26N2O5 — CID 3289088

IUPAC1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
SMILESCCCOc1ccc(C2C(C(=O)c3ccco3)=C([O-])C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C22H26N2O5/c1-4-13-28-16-9-7-15(8-10-16)19-18(20(25)17-6-5-14-29-17)21(26)22(27)24(19)12-11-23(2)3/h5-10,14,19,26H,4,11-13H2,1-3H3
InChIKeyHAKCMFUPYRKLOC-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.59
Rot. Bonds9

About 1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate

1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate (PubChem CID 3289088) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
PubChem CID3289088
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
SMILESCCCOc1ccc(C2C(C(=O)c3ccco3)=C([O-])C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C22H26N2O5/c1-4-13-28-16-9-7-15(8-10-16)19-18(20(25)17-6-5-14-29-17)21(26)22(27)24(19)12-11-23(2)3/h5-10,14,19,26H,4,11-13H2,1-3H3
InChIKeyHAKCMFUPYRKLOC-UHFFFAOYSA-N
XLogP0.59
TPSA87.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate with MolForge

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Related Compounds

3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7371694
2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7109782
2-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 4242982
3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 662131
3-(furan-2-carbonyl)-2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
CID 3380297
3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108664504
1-cyclopentyl-3-(furan-2-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 108595741
3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 3382341
2-(4-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 3481015
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5252978
2-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7023450
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 7274639

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate?
The IUPAC name of 1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate (CID 3289088) is 1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate?
The canonical SMILES for 1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate is CCCOc1ccc(C2C(C(=O)c3ccco3)=C([O-])C(=O)N2CC[NH+](C)C)cc1.
What is the InChIKey of 1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate?
The InChIKey is HAKCMFUPYRKLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-13-28-16-9-7-15(8-10-16)19-18(20(25)17-6-5-14-29-17)21(26)22(27)24(19)12-11-23(2)3/h5-10,14,19,26H,4,11-13H2,1-3H3.
What are the key properties of 1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate?
1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate has a molecular weight of 398.46 g/mol, XLogP of 0.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 3289088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).