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

C28H27N3O4 — CID 4212838

IUPAC3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
SMILESCC(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[n+]2cc[nH]c2)cc1
InChIInChI=1S/C28H27N3O4/c1-18(2)19-8-10-20(11-9-19)25-24(26(32)23-16-21-6-3-4-7-22(21)35-23)27(33)28(34)31(25)14-5-13-30-15-12-29-17-30/h3-4,6-12,15-18,25H,5,13-14H2,1-2H3,(H,32,33)
InChIKeyDCKGJYSFQMRMTD-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.64
Rot. Bonds8

About 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

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 (PubChem CID 4212838) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
PubChem CID4212838
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
SMILESCC(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[n+]2cc[nH]c2)cc1
InChIInChI=1S/C28H27N3O4/c1-18(2)19-8-10-20(11-9-19)25-24(26(32)23-16-21-6-3-4-7-22(21)35-23)27(33)28(34)31(25)14-5-13-30-15-12-29-17-30/h3-4,6-12,15-18,25H,5,13-14H2,1-2H3,(H,32,33)
InChIKeyDCKGJYSFQMRMTD-UHFFFAOYSA-N
XLogP3.64
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.64
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)-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)-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-(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-1-(2-phenylethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 3319401
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)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108601956
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[n+]2cc[nH]c2)cc1.
What is the InChIKey of 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?
The InChIKey is DCKGJYSFQMRMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-18(2)19-8-10-20(11-9-19)25-24(26(32)23-16-21-6-3-4-7-22(21)35-23)27(33)28(34)31(25)14-5-13-30-15-12-29-17-30/h3-4,6-12,15-18,25H,5,13-14H2,1-2H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 469.54 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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]-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 4212838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).