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

C23H21ClN2O4 — CID 4025907

IUPAC3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate
SMILESC[NH+](C)CCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O4/c1-25(2)11-12-26-20(14-7-9-16(24)10-8-14)19(22(28)23(26)29)21(27)18-13-15-5-3-4-6-17(15)30-18/h3-10,13,20,28H,11-12H2,1-2H3
InChIKeyIYKJEXGLVDUFEC-UHFFFAOYSA-N
MW424.88 g/mol
LogP1.61
Rot. Bonds6

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

3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate (PubChem CID 4025907) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate
PubChem CID4025907
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate
SMILESC[NH+](C)CCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O4/c1-25(2)11-12-26-20(14-7-9-16(24)10-8-14)19(22(28)23(26)29)21(27)18-13-15-5-3-4-6-17(15)30-18/h3-10,13,20,28H,11-12H2,1-2H3
InChIKeyIYKJEXGLVDUFEC-UHFFFAOYSA-N
XLogP1.61
TPSA78.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 4683825
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 4683889
2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7008919
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate
CID 3398796
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-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 3393318
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 5164311
3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate
CID 3995837
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-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
CID 4212838
1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate
CID 4561608
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 3319401

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate (CID 4025907) is 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate is C[NH+](C)CCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate?
The InChIKey is IYKJEXGLVDUFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-25(2)11-12-26-20(14-7-9-16(24)10-8-14)19(22(28)23(26)29)21(27)18-13-15-5-3-4-6-17(15)30-18/h3-10,13,20,28H,11-12H2,1-2H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate?
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate has a molecular weight of 424.88 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 4025907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).