ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate

C23H23ClN2O5 — CID 159601294

IUPACethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C(CC(=O)Cc2ccc(Cl)cc2)Cc2ccc(OC)cc2)no1
InChIInChI=1S/C23H23ClN2O5/c1-3-30-23(28)22-25-21(26-31-22)17(12-15-6-10-20(29-2)11-7-15)14-19(27)13-16-4-8-18(24)9-5-16/h4-11,17H,3,12-14H2,1-2H3
InChIKeyMLNBGVKGGWQLMW-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.44
Rot. Bonds10

About ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 159601294) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID159601294
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Nameethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C(CC(=O)Cc2ccc(Cl)cc2)Cc2ccc(OC)cc2)no1
InChIInChI=1S/C23H23ClN2O5/c1-3-30-23(28)22-25-21(26-31-22)17(12-15-6-10-20(29-2)11-7-15)14-19(27)13-16-4-8-18(24)9-5-16/h4-11,17H,3,12-14H2,1-2H3
InChIKeyMLNBGVKGGWQLMW-UHFFFAOYSA-N
XLogP4.44
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate with MolForge

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Related Compounds

(4R)-1,5-bis(4-chlorophenyl)-4-[5-(2-fluoroethylamino)-1,2,4-oxadiazol-3-yl]pentan-2-one
CID 158613459
1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one
CID 162097105
ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate
CID 135255112
ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate
CID 135255162
5-[6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-5-oxohexyl]-3H-1,3,4-oxadiazol-2-one
CID 160523684
ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate
CID 66143950
ethyl 4-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 132531249
ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 144592491
1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375521
ethyl 3-(3,5-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 107917947
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate (CID 159601294) is ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(C(CC(=O)Cc2ccc(Cl)cc2)Cc2ccc(OC)cc2)no1.
What is the InChIKey of ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is MLNBGVKGGWQLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-3-30-23(28)22-25-21(26-31-22)17(12-15-6-10-20(29-2)11-7-15)14-19(27)13-16-4-8-18(24)9-5-16/h4-11,17H,3,12-14H2,1-2H3.
What are the key properties of ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 442.90 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-oxopentan-2-yl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 159601294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).