2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium

C23H29N2O5+ — CID 7109782

IUPAC2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C23H28N2O5/c1-5-14-29-17-9-7-16(8-10-17)20-19(21(26)18-11-6-15(2)30-18)22(27)23(28)25(20)13-12-24(3)4/h6-11,20,27H,5,12-14H2,1-4H3/p+1/t20-/m0/s1
InChIKeyDWWNAJLHAKLMEY-FQEVSTJZSA-O
MW413.49 g/mol
LogP2.10
Rot. Bonds9

About 2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium

2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium (PubChem CID 7109782) has the molecular formula C23H29N2O5+ and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
PubChem CID7109782
Molecular FormulaC23H29N2O5+
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C23H28N2O5/c1-5-14-29-17-9-7-16(8-10-17)20-19(21(26)18-11-6-15(2)30-18)22(27)23(28)25(20)13-12-24(3)4/h6-11,20,27H,5,12-14H2,1-4H3/p+1/t20-/m0/s1
InChIKeyDWWNAJLHAKLMEY-FQEVSTJZSA-O
XLogP2.10
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6997090
4-hydroxy-1-methyl-3-(5-methylfuran-2-carbonyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 75793923
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
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 2933980
2-[(2S)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7368264
1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
CID 3289088
4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 2917712
(2S)-2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7182905
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 4005648
3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7371734
3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7371694

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium (CID 7109782) is 2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium is CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)cc1.
What is the InChIKey of 2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The InChIKey is DWWNAJLHAKLMEY-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H28N2O5/c1-5-14-29-17-9-7-16(8-10-17)20-19(21(26)18-11-6-15(2)30-18)22(27)23(28)25(20)13-12-24(3)4/h6-11,20,27H,5,12-14H2,1-4H3/p+1/t20-/m0/s1.
What are the key properties of 2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium?
2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium has a molecular weight of 413.49 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7109782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).