methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate

C19H16N2O5 — CID 9192156

IUPACmethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C19H16N2O5/c1-24-19(23)14-7-9-15(10-8-14)25-17(22)12-11-16-20-18(21-26-16)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyQKNVSNACNQVEGK-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.06
Rot. Bonds6

About methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate

methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate (PubChem CID 9192156) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate
PubChem CID9192156
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C19H16N2O5/c1-24-19(23)14-7-9-15(10-8-14)25-17(22)12-11-16-20-18(21-26-16)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyQKNVSNACNQVEGK-UHFFFAOYSA-N
XLogP3.06
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
(2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 9192024
[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 35625078
methyl 3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 44543077
[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 16595101
methyl 3-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 22343201
methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
CID 42291245
3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 3273122
methyl 3-[3-[4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 22343336
[4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 31312437
[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55577146

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate?
The IUPAC name of methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate (CID 9192156) is methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate.
What is the SMILES notation for methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate?
The canonical SMILES for methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate is COC(=O)c1ccc(OC(=O)CCc2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate?
The InChIKey is QKNVSNACNQVEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-24-19(23)14-7-9-15(10-8-14)25-17(22)12-11-16-20-18(21-26-16)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate?
methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate has a molecular weight of 352.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate is sourced from PubChem (CID 9192156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).