3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate

C25H17ClN2O4 — CID 3398796

IUPAC3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate
SMILESO=C(C1=C([O-])C(=O)N(Cc2ccc[nH+]c2)C1c1ccc(Cl)cc1)c1cc2ccccc2o1
InChIInChI=1S/C25H17ClN2O4/c26-18-9-7-16(8-10-18)22-21(23(29)20-12-17-5-1-2-6-19(17)32-20)24(30)25(31)28(22)14-15-4-3-11-27-13-15/h1-13,22,30H,14H2
InChIKeyRBQXMOPPOJIJKV-UHFFFAOYSA-N
MW444.87 g/mol
LogP3.48
Rot. Bonds5

About 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate

3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate (PubChem CID 3398796) has the molecular formula C25H17ClN2O4 and a molecular weight of 444.87 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate
PubChem CID3398796
Molecular FormulaC25H17ClN2O4
Molecular Weight444.87 g/mol
Exact Mass444.09
IUPAC Name3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate
SMILESO=C(C1=C([O-])C(=O)N(Cc2ccc[nH+]c2)C1c1ccc(Cl)cc1)c1cc2ccccc2o1
InChIInChI=1S/C25H17ClN2O4/c26-18-9-7-16(8-10-18)22-21(23(29)20-12-17-5-1-2-6-19(17)32-20)24(30)25(31)28(22)14-15-4-3-11-27-13-15/h1-13,22,30H,14H2
InChIKeyRBQXMOPPOJIJKV-UHFFFAOYSA-N
XLogP3.48
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate
CID 4025907
3-(1-benzofuran-2-carbonyl)-1-benzyl-2-(3-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3322092
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 5164311
3-(1-benzofuran-2-carbonyl)-1-benzyl-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 4175163
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 4683889
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate
CID 3652924
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108600351
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
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108694543
3-(1-benzofuran-2-carbonyl)-1-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108689277
3-(1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108701295

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate (CID 3398796) is 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate is O=C(C1=C([O-])C(=O)N(Cc2ccc[nH+]c2)C1c1ccc(Cl)cc1)c1cc2ccccc2o1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate?
The InChIKey is RBQXMOPPOJIJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O4/c26-18-9-7-16(8-10-18)22-21(23(29)20-12-17-5-1-2-6-19(17)32-20)24(30)25(31)28(22)14-15-4-3-11-27-13-15/h1-13,22,30H,14H2.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate?
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate has a molecular weight of 444.87 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 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)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 3398796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).