3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate

C26H32N2O6 — CID 5169268

IUPAC3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
SMILESCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C26H32N2O6/c1-3-15-33-20-8-6-19(7-9-20)23-22(24(29)21-10-5-18(2)34-21)25(30)26(31)28(23)12-4-11-27-13-16-32-17-14-27/h5-10,23,30H,3-4,11-17H2,1-2H3
InChIKeyPQYUXGWSXQDFHT-UHFFFAOYSA-N
MW468.55 g/mol
LogP1.06
Rot. Bonds10

About 3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate

3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate (PubChem CID 5169268) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate.

Molecular Properties

Compound Name3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
PubChem CID5169268
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
SMILESCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C26H32N2O6/c1-3-15-33-20-8-6-19(7-9-20)23-22(24(29)21-10-5-18(2)34-21)25(30)26(31)28(23)12-4-11-27-13-16-32-17-14-27/h5-10,23,30H,3-4,11-17H2,1-2H3
InChIKeyPQYUXGWSXQDFHT-UHFFFAOYSA-N
XLogP1.06
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 2933980
1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 3463392
(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7381804
2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3643710
3-(furan-2-carbonyl)-2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
CID 3380297
2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7109782
4-hydroxy-1-methyl-3-(5-methylfuran-2-carbonyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 75793923
(2R)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 28798477
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
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
CID 3289088
1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4213290

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate?
The IUPAC name of 3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate (CID 5169268) is 3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate.
What is the SMILES notation for 3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate?
The canonical SMILES for 3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate is CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate?
The InChIKey is PQYUXGWSXQDFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-3-15-33-20-8-6-19(7-9-20)23-22(24(29)21-10-5-18(2)34-21)25(30)26(31)28(23)12-4-11-27-13-16-32-17-14-27/h5-10,23,30H,3-4,11-17H2,1-2H3.
What are the key properties of 3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate?
3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate has a molecular weight of 468.55 g/mol, XLogP of 1.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 5169268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).