2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate

C21H17Cl2N3O4 — CID 4005984

IUPAC2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate
SMILESO=C(C1=C([O-])C(=O)N(CCC[n+]2cc[nH]c2)C1c1ccc(Cl)cc1Cl)c1ccco1
InChIInChI=1S/C21H17Cl2N3O4/c22-13-4-5-14(15(23)11-13)18-17(19(27)16-3-1-10-30-16)20(28)21(29)26(18)8-2-7-25-9-6-24-12-25/h1,3-6,9-12,18H,2,7-8H2,(H,27,28)
InChIKeyLSBBXEIMRZGORI-UHFFFAOYSA-N
MW446.29 g/mol
LogP2.67
Rot. Bonds7

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

2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate (PubChem CID 4005984) has the molecular formula C21H17Cl2N3O4 and a molecular weight of 446.29 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate
PubChem CID4005984
Molecular FormulaC21H17Cl2N3O4
Molecular Weight446.29 g/mol
Exact Mass445.06
IUPAC Name2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate
SMILESO=C(C1=C([O-])C(=O)N(CCC[n+]2cc[nH]c2)C1c1ccc(Cl)cc1Cl)c1ccco1
InChIInChI=1S/C21H17Cl2N3O4/c22-13-4-5-14(15(23)11-13)18-17(19(27)16-3-1-10-30-16)20(28)21(29)26(18)8-2-7-25-9-6-24-12-25/h1,3-6,9-12,18H,2,7-8H2,(H,27,28)
InChIKeyLSBBXEIMRZGORI-UHFFFAOYSA-N
XLogP2.67
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate
CID 5134415
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
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
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-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate
CID 4040310
2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
CID 3988213
(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5110117
[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
CID 4978324
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
5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 4751554
5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 4978325
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3344357

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 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) is 2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate is O=C(C1=C([O-])C(=O)N(CCC[n+]2cc[nH]c2)C1c1ccc(Cl)cc1Cl)c1ccco1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate?
The InChIKey is LSBBXEIMRZGORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4/c22-13-4-5-14(15(23)11-13)18-17(19(27)16-3-1-10-30-16)20(28)21(29)26(18)8-2-7-25-9-6-24-12-25/h1,3-6,9-12,18H,2,7-8H2,(H,27,28).
What are the key properties of 2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate?
2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate has a molecular weight of 446.29 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 4005984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).