1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate

C27H30N2O5 — CID 5116369

IUPAC1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(C)cc1
InChIInChI=1S/C27H30N2O5/c1-5-28(6-2)14-15-29-23(18-12-10-17(3)11-13-18)22(25(31)27(29)32)24(30)21-16-19-8-7-9-20(33-4)26(19)34-21/h7-13,16,23,31H,5-6,14-15H2,1-4H3
InChIKeyDRHJKNUFYIPLJY-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.06
Rot. Bonds9

About 1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate

1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 5116369) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID5116369
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(C)cc1
InChIInChI=1S/C27H30N2O5/c1-5-28(6-2)14-15-29-23(18-12-10-17(3)11-13-18)22(25(31)27(29)32)24(30)21-16-19-8-7-9-20(33-4)26(19)34-21/h7-13,16,23,31H,5-6,14-15H2,1-4H3
InChIKeyDRHJKNUFYIPLJY-UHFFFAOYSA-N
XLogP2.06
TPSA87.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
CID 4537857
1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate
CID 4561608
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 4683889
1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
CID 3888618
3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate
CID 3311861
4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-pentyl-2H-pyrrol-5-one
CID 108617889
3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
CID 4224782
2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-propyl-2H-pyrrol-5-one
CID 108635777
1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
CID 3925045
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-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
CID 4567686
2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4730197

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate (CID 5116369) is 1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate is CC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(C)cc1.
What is the InChIKey of 1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is DRHJKNUFYIPLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-5-28(6-2)14-15-29-23(18-12-10-17(3)11-13-18)22(25(31)27(29)32)24(30)21-16-19-8-7-9-20(33-4)26(19)34-21/h7-13,16,23,31H,5-6,14-15H2,1-4H3.
What are the key properties of 1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate?
1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 462.55 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 5116369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).