[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate

C20H16N4O5 — CID 16595101

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1ccc(-c2noc(CCC(=O)Oc3ccc(-c4nnco4)cc3)n2)cc1
InChIInChI=1S/C20H16N4O5/c1-26-15-6-2-13(3-7-15)19-22-17(29-24-19)10-11-18(25)28-16-8-4-14(5-9-16)20-23-21-12-27-20/h2-9,12H,10-11H2,1H3
InChIKeyPBJPNHFBMYQACZ-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.33
Rot. Bonds7

About [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate

[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 16595101) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID16595101
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1ccc(-c2noc(CCC(=O)Oc3ccc(-c4nnco4)cc3)n2)cc1
InChIInChI=1S/C20H16N4O5/c1-26-15-6-2-13(3-7-15)19-22-17(29-24-19)10-11-18(25)28-16-8-4-14(5-9-16)20-23-21-12-27-20/h2-9,12H,10-11H2,1H3
InChIKeyPBJPNHFBMYQACZ-UHFFFAOYSA-N
XLogP3.33
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474
(4-fluorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592484
methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate
CID 9192156
[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55577146
(2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24594435
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 16600759
methyl 3-[3-[4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 22343336
N-(2-amino-2-oxoethyl)-N-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 71881004
(7-methoxynaphthalen-2-yl) 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 36808276
methyl 3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 44543077
(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
CID 119368338
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665970

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 16595101) is [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is COc1ccc(-c2noc(CCC(=O)Oc3ccc(-c4nnco4)cc3)n2)cc1.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is PBJPNHFBMYQACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c1-26-15-6-2-13(3-7-15)19-22-17(29-24-19)10-11-18(25)28-16-8-4-14(5-9-16)20-23-21-12-27-20/h2-9,12H,10-11H2,1H3.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 392.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 16595101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).