3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate

C28H30N2O7 — CID 3944046

IUPAC3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
SMILESCOc1ccc(OC)c(C2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C28H30N2O7/c1-34-19-8-9-22(35-2)20(17-19)25-24(26(31)23-16-18-6-3-4-7-21(18)37-23)27(32)28(33)30(25)11-5-10-29-12-14-36-15-13-29/h3-4,6-9,16-17,25,32H,5,10-15H2,1-2H3
InChIKeyIXYOQFVEUODYEY-UHFFFAOYSA-N
MW506.56 g/mol
LogP1.14
Rot. Bonds9

About 3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate

3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 3944046) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID3944046
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
SMILESCOc1ccc(OC)c(C2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C28H30N2O7/c1-34-19-8-9-22(35-2)20(17-19)25-24(26(31)23-16-18-6-3-4-7-21(18)37-23)27(32)28(33)30(25)11-5-10-29-12-14-36-15-13-29/h3-4,6-9,16-17,25,32H,5,10-15H2,1-2H3
InChIKeyIXYOQFVEUODYEY-UHFFFAOYSA-N
XLogP1.14
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
CID 6969602
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
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
(2R)-3-(1-benzofuran-2-carbonyl)-1-[3-(diethylamino)propyl]-2-(2,5-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 28664673
(2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
CID 6959633
(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 6959629
2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4238254
3-(furan-2-carbonyl)-2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
CID 3380297
2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
CID 4280576
3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate
CID 3311861
3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
CID 5169268
(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 6959634

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate (CID 3944046) is 3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate is COc1ccc(OC)c(C2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)c1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is IXYOQFVEUODYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-34-19-8-9-22(35-2)20(17-19)25-24(26(31)23-16-18-6-3-4-7-21(18)37-23)27(32)28(33)30(25)11-5-10-29-12-14-36-15-13-29/h3-4,6-9,16-17,25,32H,5,10-15H2,1-2H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate?
3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 506.56 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 3944046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).