3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

C18H25N2O4+ — CID 3584977

IUPAC3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C18H24N2O4/c1-12(21)15-16(13-6-8-14(24-4)9-7-13)20(18(23)17(15)22)11-5-10-19(2)3/h6-9,16,22H,5,10-11H2,1-4H3/p+1
InChIKeyHFNPHXMUVPTWOO-UHFFFAOYSA-O
MW333.41 g/mol
LogP0.51
Rot. Bonds7

About 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (PubChem CID 3584977) has the molecular formula C18H25N2O4+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
PubChem CID3584977
Molecular FormulaC18H25N2O4+
Molecular Weight333.41 g/mol
Exact Mass333.18
IUPAC Name3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C18H24N2O4/c1-12(21)15-16(13-6-8-14(24-4)9-7-13)20(18(23)17(15)22)11-5-10-19(2)3/h6-9,16,22H,5,10-11H2,1-4H3/p+1
InChIKeyHFNPHXMUVPTWOO-UHFFFAOYSA-O
XLogP0.51
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7106199
4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 875512
2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7429071
2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7106767
ethyl 1-butyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 155343121
3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7371734
3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one
CID 51138457
4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 2917712
3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7371694
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321
(2S)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 95247228
3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 51051756

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (CID 3584977) is 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCC[NH+](C)C)cc1.
What is the InChIKey of 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The InChIKey is HFNPHXMUVPTWOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N2O4/c1-12(21)15-16(13-6-8-14(24-4)9-7-13)20(18(23)17(15)22)11-5-10-19(2)3/h6-9,16,22H,5,10-11H2,1-4H3/p+1.
What are the key properties of 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium has a molecular weight of 333.41 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 3584977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).