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

C24H28N2O7 — CID 4982611

IUPAC2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate
SMILESCCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1[O-]
InChIInChI=1S/C24H28N2O7/c1-2-32-19-15-16(6-7-17(19)27)21-20(22(28)18-5-3-12-33-18)23(29)24(30)26(21)9-4-8-25-10-13-31-14-11-25/h3,5-7,12,15,21,27,29H,2,4,8-11,13-14H2,1H3
InChIKeyCFIHXDSYFJYCSJ-UHFFFAOYSA-N
MW456.50 g/mol
LogP0.64
Rot. Bonds9

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

2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate (PubChem CID 4982611) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate.

Molecular Properties

Compound Name2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate
PubChem CID4982611
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate
SMILESCCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1[O-]
InChIInChI=1S/C24H28N2O7/c1-2-32-19-15-16(6-7-17(19)27)21-20(22(28)18-5-3-12-33-18)23(29)24(30)26(21)9-4-8-25-10-13-31-14-11-25/h3,5-7,12,15,21,27,29H,2,4,8-11,13-14H2,1H3
InChIKeyCFIHXDSYFJYCSJ-UHFFFAOYSA-N
XLogP0.64
TPSA116.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate
CID 3392055
(2S)-2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 6980522
3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 4756305
(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-(2-morpholin-4-ium-4-ylethyl)-2-phenyl-2H-pyrrol-5-one
CID 4756624
2-(3-ethoxy-4-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615487
(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
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-propoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3394448
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 1419412
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
(2R)-1-benzyl-2-(3-ethoxy-4-hydroxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 7274668
2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 3393555

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate?
The IUPAC name of 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) is 2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate.
What is the SMILES notation for 2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate?
The canonical SMILES for 2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate is CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1[O-].
What is the InChIKey of 2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate?
The InChIKey is CFIHXDSYFJYCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-2-32-19-15-16(6-7-17(19)27)21-20(22(28)18-5-3-12-33-18)23(29)24(30)26(21)9-4-8-25-10-13-31-14-11-25/h3,5-7,12,15,21,27,29H,2,4,8-11,13-14H2,1H3.
What are the key properties of 2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate?
2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate has a molecular weight of 456.50 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate is sourced from PubChem (CID 4982611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).