1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate

C23H27FN2O4 — CID 3941337

IUPAC1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)o2)C1c1ccccc1F
InChIInChI=1S/C23H27FN2O4/c1-4-25(5-2)13-8-14-26-20(16-9-6-7-10-17(16)24)19(22(28)23(26)29)21(27)18-12-11-15(3)30-18/h6-7,9-12,20,28H,4-5,8,13-14H2,1-3H3
InChIKeyXZUXQUPSJAGULN-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.42
Rot. Bonds9

About 1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate

1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 3941337) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID3941337
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)o2)C1c1ccccc1F
InChIInChI=1S/C23H27FN2O4/c1-4-25(5-2)13-8-14-26-20(16-9-6-7-10-17(16)24)19(22(28)23(26)29)21(27)18-12-11-15(3)30-18/h6-7,9-12,20,28H,4-5,8,13-14H2,1-3H3
InChIKeyXZUXQUPSJAGULN-UHFFFAOYSA-N
XLogP1.42
TPSA78.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(diethylazaniumyl)propyl]-2-(furan-2-yl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
CID 5000159
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 3393318
(2R)-1-[3-(diethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 1081116
1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 5005902
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate
CID 3652924
3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate
CID 3311861
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 4683889
1-[3-(diethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-phenyl-2H-pyrrol-4-olate
CID 3523088
2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108645920
2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
CID 4537857
diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 7385651
(2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7371665

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate (CID 3941337) is 1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate is CC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)o2)C1c1ccccc1F.
What is the InChIKey of 1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is XZUXQUPSJAGULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-4-25(5-2)13-8-14-26-20(16-9-6-7-10-17(16)24)19(22(28)23(26)29)21(27)18-12-11-15(3)30-18/h6-7,9-12,20,28H,4-5,8,13-14H2,1-3H3.
What are the key properties of 1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate?
1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 414.48 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylazaniumyl)propyl]-2-(2-fluorophenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 3941337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).