3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate

C24H21N3O5 — CID 5134415

IUPAC3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate
SMILESCc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[n+]2cc[nH]c2)o1
InChIInChI=1S/C24H21N3O5/c1-15-7-8-18(31-15)21-20(22(28)19-13-16-5-2-3-6-17(16)32-19)23(29)24(30)27(21)11-4-10-26-12-9-25-14-26/h2-3,5-9,12-14,21H,4,10-11H2,1H3,(H,28,29)
InChIKeyMXDVJNADKAGWEF-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.42
Rot. Bonds7

About 3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate

3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 5134415) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate
PubChem CID5134415
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate
SMILESCc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[n+]2cc[nH]c2)o1
InChIInChI=1S/C24H21N3O5/c1-15-7-8-18(31-15)21-20(22(28)19-13-16-5-2-3-6-17(16)32-19)23(29)24(30)27(21)11-4-10-26-12-9-25-14-26/h2-3,5-9,12-14,21H,4,10-11H2,1H3,(H,28,29)
InChIKeyMXDVJNADKAGWEF-UHFFFAOYSA-N
XLogP2.42
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
CID 3973273
3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
CID 4602311
3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
CID 4026487
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 3536054
2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate
CID 4005984
4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 3954045
3-(1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108658332
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-phenyl-2H-pyrrol-5-one
CID 108658854
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
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate
CID 3652924

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate (CID 5134415) is 3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate is Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[n+]2cc[nH]c2)o1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is MXDVJNADKAGWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-15-7-8-18(31-15)21-20(22(28)19-13-16-5-2-3-6-17(16)32-19)23(29)24(30)27(21)11-4-10-26-12-9-25-14-26/h2-3,5-9,12-14,21H,4,10-11H2,1H3,(H,28,29).
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate?
3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 431.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 5134415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).