(3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C19H15ClN2O4 — CID 86909262

IUPAC(3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(=O)c1cccc(OC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C19H15ClN2O4/c1-12(23)14-3-2-4-16(11-14)25-18(24)10-9-17-21-19(22-26-17)13-5-7-15(20)8-6-13/h2-8,11H,9-10H2,1H3
InChIKeyJVYBSIIXALKPCY-UHFFFAOYSA-N
MW370.79 g/mol
LogP4.13
Rot. Bonds6

About (3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

(3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 86909262) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is (3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name(3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID86909262
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name(3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(=O)c1cccc(OC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C19H15ClN2O4/c1-12(23)14-3-2-4-16(11-14)25-18(24)10-9-17-21-19(22-26-17)13-5-7-15(20)8-6-13/h2-8,11H,9-10H2,1H3
InChIKeyJVYBSIIXALKPCY-UHFFFAOYSA-N
XLogP4.13
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
[2-(3-methylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665890
(2-bromo-4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24594435
methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate
CID 34420742
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-propan-2-yloxybenzamide
CID 8779213
[2-(3-ethylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34420099
(4-fluorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592484
sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 162665177
methyl 3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 44543077
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-methylphenoxy)propanoate
CID 8521965
[(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 (3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of (3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 86909262) is (3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for (3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for (3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is CC(=O)c1cccc(OC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c1.
What is the InChIKey of (3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is JVYBSIIXALKPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-12(23)14-3-2-4-16(11-14)25-18(24)10-9-17-21-19(22-26-17)13-5-7-15(20)8-6-13/h2-8,11H,9-10H2,1H3.
What are the key properties of (3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
(3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 370.79 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 86909262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).