1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C21H21N3O4 — CID 11501764

IUPAC1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCOc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C21H21N3O4/c1-2-27-18-9-7-16(8-10-18)20-22-19(23-28-20)15-5-3-14(4-6-15)11-24-12-17(13-24)21(25)26/h3-10,17H,2,11-13H2,1H3,(H,25,26)
InChIKeyIOIGVVYTXMGUFG-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.32
Rot. Bonds7

About 1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11501764) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID11501764
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCOc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C21H21N3O4/c1-2-27-18-9-7-16(8-10-18)20-22-19(23-28-20)15-5-3-14(4-6-15)11-24-12-17(13-24)21(25)26/h3-10,17H,2,11-13H2,1H3,(H,25,26)
InChIKeyIOIGVVYTXMGUFG-UHFFFAOYSA-N
XLogP3.32
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

3-(4-(5-(3-Cyano-4-isopropyloxyphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11689680
3-(3-Methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)butanoic acid
CID 11496072
2-Methyl-3-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)propanoic acid
CID 11662328
3-(3-Methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)propanoic acid
CID 24825338
(1S,2S)-2-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)cyclopropane-1-carboxylic acid
CID 24825340
1-[(4-{5-[4-(Propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)methyl]azetidine-3-carboxylic acid
CID 10249979
(1S,2S)-2-(4-{5-[3-cyano-4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 24825341
(1S,2R)-2-(4-{5-[3-cyano-4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 24825342
1-({5-[5-(4-Phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-thienyl}methyl)azetidine-3-carboxylic acid
CID 11977818
trans-(1R,2R)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 44439850
4-[3-(5-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-2-ethylphenyl]butanoic acid
CID 49848139
3-(4-(5-(3-Bromo-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11575913

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 11501764) is 1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCOc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1.
What is the InChIKey of 1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is IOIGVVYTXMGUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-27-18-9-7-16(8-10-18)20-22-19(23-28-20)15-5-3-14(4-6-15)11-24-12-17(13-24)21(25)26/h3-10,17H,2,11-13H2,1H3,(H,25,26).
What are the key properties of 1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11501764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).