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

C22H21ClN2O4 — CID 46627455

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCc1ccc(C(=O)C(C)OC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1C
InChIInChI=1S/C22H21ClN2O4/c1-13-4-5-17(12-14(13)2)21(27)15(3)28-20(26)11-10-19-24-22(25-29-19)16-6-8-18(23)9-7-16/h4-9,12,15H,10-11H2,1-3H3
InChIKeyWGBANGAQLLPYTN-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.75
Rot. Bonds7

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

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 46627455) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID46627455
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCc1ccc(C(=O)C(C)OC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1C
InChIInChI=1S/C22H21ClN2O4/c1-13-4-5-17(12-14(13)2)21(27)15(3)28-20(26)11-10-19-24-22(25-29-19)16-6-8-18(23)9-7-16/h4-9,12,15H,10-11H2,1-3H3
InChIKeyWGBANGAQLLPYTN-UHFFFAOYSA-N
XLogP4.75
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665970
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55426608
[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660120
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46544722
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665968
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55562582
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627484
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659685
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55426534
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 27202439
(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474
methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
CID 46660137

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 46627455) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is Cc1ccc(C(=O)C(C)OC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is WGBANGAQLLPYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-13-4-5-17(12-14(13)2)21(27)15(3)28-20(26)11-10-19-24-22(25-29-19)16-6-8-18(23)9-7-16/h4-9,12,15H,10-11H2,1-3H3.
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 412.87 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 46627455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).