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

C25H28N3O6+ — CID 5031333

IUPAC2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OCC
InChIInChI=1S/C25H27N3O6/c1-3-32-18-9-8-17(15-20(18)33-4-2)22-21(23(29)19-7-5-14-34-19)24(30)25(31)28(22)12-6-11-27-13-10-26-16-27/h5,7-10,13-16,22H,3-4,6,11-12H2,1-2H3,(H,29,30)/p+1
InChIKeySMAUENCRGPIMBO-UHFFFAOYSA-O
MW466.51 g/mol
LogP3.36
Rot. Bonds11

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

2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one (PubChem CID 5031333) has the molecular formula C25H28N3O6+ and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
PubChem CID5031333
Molecular FormulaC25H28N3O6+
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OCC
InChIInChI=1S/C25H27N3O6/c1-3-32-18-9-8-17(15-20(18)33-4-2)22-21(23(29)19-7-5-14-34-19)24(30)25(31)28(22)12-6-11-27-13-10-26-16-27/h5,7-10,13-16,22H,3-4,6,11-12H2,1-2H3,(H,29,30)/p+1
InChIKeySMAUENCRGPIMBO-UHFFFAOYSA-O
XLogP3.36
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-propoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3394448
2-(3-ethoxy-4-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615487
2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 3399582
2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 3393555
2-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 3396730
2-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 3396728
2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 3399583
1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3402563
(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 6106148
(2R)-1-benzyl-2-(3-ethoxy-4-hydroxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 7274668
1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 2918514
(2R)-2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1322015

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one (CID 5031333) is 2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
The InChIKey is SMAUENCRGPIMBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3O6/c1-3-32-18-9-8-17(15-20(18)33-4-2)22-21(23(29)19-7-5-14-34-19)24(30)25(31)28(22)12-6-11-27-13-10-26-16-27/h5,7-10,13-16,22H,3-4,6,11-12H2,1-2H3,(H,29,30)/p+1.
What are the key properties of 2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one has a molecular weight of 466.51 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one is sourced from PubChem (CID 5031333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).