(5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one

C23H25N4O4+ — CID 136696111

IUPAC(5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one
SMILESCCCc1ccc([C@@]2(C)[NH+]=C(O)N(Cc3nc(-c4ccc(OC)cc4)no3)C2=O)cc1
InChIInChI=1S/C23H24N4O4/c1-4-5-15-6-10-17(11-7-15)23(2)21(28)27(22(29)25-23)14-19-24-20(26-31-19)16-8-12-18(30-3)13-9-16/h6-13H,4-5,14H2,1-3H3,(H,25,29)/p+1/t23-/m1/s1
InChIKeyWONMXLYAXUSITJ-HSZRJFAPSA-O
MW421.48 g/mol
LogP1.95
Rot. Bonds7

About (5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one

(5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one (PubChem CID 136696111) has the molecular formula C23H25N4O4+ and a molecular weight of 421.48 g/mol. Its IUPAC name is (5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one.

Molecular Properties

Compound Name(5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one
PubChem CID136696111
Molecular FormulaC23H25N4O4+
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name(5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one
SMILESCCCc1ccc([C@@]2(C)[NH+]=C(O)N(Cc3nc(-c4ccc(OC)cc4)no3)C2=O)cc1
InChIInChI=1S/C23H24N4O4/c1-4-5-15-6-10-17(11-7-15)23(2)21(28)27(22(29)25-23)14-19-24-20(26-31-19)16-8-12-18(30-3)13-9-16/h6-13H,4-5,14H2,1-3H3,(H,25,29)/p+1/t23-/m1/s1
InChIKeyWONMXLYAXUSITJ-HSZRJFAPSA-O
XLogP1.95
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline
CID 112796906
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 47094332
3-(4-methoxyphenyl)-5-[[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 24627197
(5R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 40891442
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazolidine-2,4-dione
CID 24521701
3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazolidine-2,4-dione
CID 46608792
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 34740429
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dipropylacetamide
CID 110416420
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 8534566
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8925308
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitroisoindole-1,3-dione
CID 30552344

Frequently Asked Questions

What is the IUPAC name of (5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one?
The IUPAC name of (5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one (CID 136696111) is (5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one.
What is the SMILES notation for (5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one?
The canonical SMILES for (5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one is CCCc1ccc([C@@]2(C)[NH+]=C(O)N(Cc3nc(-c4ccc(OC)cc4)no3)C2=O)cc1.
What is the InChIKey of (5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one?
The InChIKey is WONMXLYAXUSITJ-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H24N4O4/c1-4-5-15-6-10-17(11-7-15)23(2)21(28)27(22(29)25-23)14-19-24-20(26-31-19)16-8-12-18(30-3)13-9-16/h6-13H,4-5,14H2,1-3H3,(H,25,29)/p+1/t23-/m1/s1.
What are the key properties of (5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one?
(5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one has a molecular weight of 421.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-hydroxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazol-1-ium-4-one is sourced from PubChem (CID 136696111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).