3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one

C27H26N3O6+ — CID 4026487

IUPAC3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)c1OC
InChIInChI=1S/C27H25N3O6/c1-34-20-10-5-8-18(26(20)35-2)23-22(24(31)21-15-17-7-3-4-9-19(17)36-21)25(32)27(33)30(23)13-6-12-29-14-11-28-16-29/h3-5,7-11,14-16,23H,6,12-13H2,1-2H3,(H,31,32)/p+1
InChIKeyMDIUEFHCHCYUBO-UHFFFAOYSA-O
MW488.52 g/mol
LogP3.73
Rot. Bonds9

About 3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one (PubChem CID 4026487) has the molecular formula C27H26N3O6+ and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
PubChem CID4026487
Molecular FormulaC27H26N3O6+
Molecular Weight488.52 g/mol
Exact Mass488.18
IUPAC Name3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)c1OC
InChIInChI=1S/C27H25N3O6/c1-34-20-10-5-8-18(26(20)35-2)23-22(24(31)21-15-17-7-3-4-9-19(17)36-21)25(32)27(33)30(23)13-6-12-29-14-11-28-16-29/h3-5,7-11,14-16,23H,6,12-13H2,1-2H3,(H,31,32)/p+1
InChIKeyMDIUEFHCHCYUBO-UHFFFAOYSA-O
XLogP3.73
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
CID 3973273
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
4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 5237511
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
2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108580536
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108580535
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-1-(3-methoxypropyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108651845
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108614846
(2R)-3-(1-benzofuran-2-carbonyl)-1-[3-(diethylamino)propyl]-2-(2,5-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 28664673
1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108652149

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)c1OC.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
The InChIKey is MDIUEFHCHCYUBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N3O6/c1-34-20-10-5-8-18(26(20)35-2)23-22(24(31)21-15-17-7-3-4-9-19(17)36-21)25(32)27(33)30(23)13-6-12-29-14-11-28-16-29/h3-5,7-11,14-16,23H,6,12-13H2,1-2H3,(H,31,32)/p+1.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one has a molecular weight of 488.52 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one is sourced from PubChem (CID 4026487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).