4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate

C23H26N2O7 — CID 3392055

IUPAC4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate
SMILESCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1[O-]
InChIInChI=1S/C23H26N2O7/c1-30-18-14-15(5-6-16(18)26)20-19(21(27)17-4-2-11-32-17)22(28)23(29)25(20)8-3-7-24-9-12-31-13-10-24/h2,4-6,11,14,20,26,28H,3,7-10,12-13H2,1H3
InChIKeyXMAPQOCYVLLQFZ-UHFFFAOYSA-N
MW442.47 g/mol
LogP0.25
Rot. Bonds8

About 4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate

4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate (PubChem CID 3392055) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate.

Molecular Properties

Compound Name4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate
PubChem CID3392055
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate
SMILESCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1[O-]
InChIInChI=1S/C23H26N2O7/c1-30-18-14-15(5-6-16(18)26)20-19(21(27)17-4-2-11-32-17)22(28)23(29)25(20)8-3-7-24-9-12-31-13-10-24/h2,4-6,11,14,20,26,28H,3,7-10,12-13H2,1H3
InChIKeyXMAPQOCYVLLQFZ-UHFFFAOYSA-N
XLogP0.25
TPSA116.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate
CID 4982611
(2S)-2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 6980522
(2R)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 7371697
3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 4756305
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 1419412
3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-phenyl-2H-pyrrol-5-one
CID 4756624
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6971534
(2R)-2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1322015
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)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4244716
2-(3-ethoxy-4-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615487
(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 40920620

Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate?
The IUPAC name of 4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate (CID 3392055) is 4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate.
What is the SMILES notation for 4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate?
The canonical SMILES for 4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate is COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1[O-].
What is the InChIKey of 4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate?
The InChIKey is XMAPQOCYVLLQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-30-18-14-15(5-6-16(18)26)20-19(21(27)17-4-2-11-32-17)22(28)23(29)25(20)8-3-7-24-9-12-31-13-10-24/h2,4-6,11,14,20,26,28H,3,7-10,12-13H2,1H3.
What are the key properties of 4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate?
4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate has a molecular weight of 442.47 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate is sourced from PubChem (CID 3392055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).