3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

C22H27N2O5+ — CID 7371694

IUPAC3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C22H26N2O5/c1-4-28-16-10-8-15(9-11-16)19-18(20(25)17-7-5-14-29-17)21(26)22(27)24(19)13-6-12-23(2)3/h5,7-11,14,19,26H,4,6,12-13H2,1-3H3/p+1/t19-/m0/s1
InChIKeyBDNQMWVDCOENNP-IBGZPJMESA-O
MW399.47 g/mol
LogP1.79
Rot. Bonds9

About 3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (PubChem CID 7371694) has the molecular formula C22H27N2O5+ and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
PubChem CID7371694
Molecular FormulaC22H27N2O5+
Molecular Weight399.47 g/mol
Exact Mass399.19
IUPAC Name3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C22H26N2O5/c1-4-28-16-10-8-15(9-11-16)19-18(20(25)17-7-5-14-29-17)21(26)22(27)24(19)13-6-12-23(2)3/h5,7-11,14,19,26H,4,6,12-13H2,1-3H3/p+1/t19-/m0/s1
InChIKeyBDNQMWVDCOENNP-IBGZPJMESA-O
XLogP1.79
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 2918514
2-[(2R)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6997090
3-[(2R)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 6971479
1-butyl-3-(furan-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108621310
(2R)-1-[3-(diethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 28797977
2-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 4242982
(2R)-2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274646
2-(4-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 3481015
3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7349143
1-[2-(dimethylazaniumyl)ethyl]-3-(furan-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate
CID 3289088
2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 661728
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 7432209

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (CID 7371694) is 3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1.
What is the InChIKey of 3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The InChIKey is BDNQMWVDCOENNP-IBGZPJMESA-O. The full InChI is InChI=1S/C22H26N2O5/c1-4-28-16-10-8-15(9-11-16)19-18(20(25)17-7-5-14-29-17)21(26)22(27)24(19)13-6-12-23(2)3/h5,7-11,14,19,26H,4,6,12-13H2,1-3H3/p+1/t19-/m0/s1.
What are the key properties of 3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium has a molecular weight of 399.47 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7371694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).