[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C19H13Cl2FN2O4 — CID 46659144

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)OCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2FN2O4/c20-12-3-6-14(15(21)9-12)16(25)10-27-18(26)8-7-17-23-19(24-28-17)11-1-4-13(22)5-2-11/h1-6,9H,7-8,10H2
InChIKeyWJXXHFCLQFHQHT-UHFFFAOYSA-N
MW423.23 g/mol
LogP4.54
Rot. Bonds7

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 46659144) has the molecular formula C19H13Cl2FN2O4 and a molecular weight of 423.23 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID46659144
Molecular FormulaC19H13Cl2FN2O4
Molecular Weight423.23 g/mol
Exact Mass422.02
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)OCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2FN2O4/c20-12-3-6-14(15(21)9-12)16(25)10-27-18(26)8-7-17-23-19(24-28-17)11-1-4-13(22)5-2-11/h1-6,9H,7-8,10H2
InChIKeyWJXXHFCLQFHQHT-UHFFFAOYSA-N
XLogP4.54
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55427553
[2-(3-fluorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8825758
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627555
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659381
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 27926197
N-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26687929
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 8520210
[2-(2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665903
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665938
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
N-(5-chloro-2-methylphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26692915

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 46659144) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is O=C(CCc1nc(-c2ccc(F)cc2)no1)OCC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is WJXXHFCLQFHQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN2O4/c20-12-3-6-14(15(21)9-12)16(25)10-27-18(26)8-7-17-23-19(24-28-17)11-1-4-13(22)5-2-11/h1-6,9H,7-8,10H2.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 423.23 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 46659144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).