ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate

C20H18ClN3O4 — CID 110334685

IUPACethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H18ClN3O4/c1-2-27-20(26)14-5-9-16(10-6-14)22-17(25)11-12-18-23-24-19(28-18)13-3-7-15(21)8-4-13/h3-10H,2,11-12H2,1H3,(H,22,25)
InChIKeyCZIYNTXUEOPIAK-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.14
Rot. Bonds7

About ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate

ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate (PubChem CID 110334685) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
PubChem CID110334685
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Nameethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H18ClN3O4/c1-2-27-20(26)14-5-9-16(10-6-14)22-17(25)11-12-18-23-24-19(28-18)13-3-7-15(21)8-4-13/h3-10H,2,11-12H2,1H3,(H,22,25)
InChIKeyCZIYNTXUEOPIAK-UHFFFAOYSA-N
XLogP4.14
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334653
N-(3,4-dichlorophenyl)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 9071658
N-[4-(diethylamino)phenyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 55412214
N-(4-ethylphenyl)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334045
methyl 4-[3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
CID 110334549
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-(3-fluorophenyl)propanamide
CID 110334681
3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-(4-methoxyphenyl)propanamide
CID 110334066
ethyl 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 78793128
N-(5-chloro-2-methylphenyl)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 51229815
N-(3,5-dichlorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334102
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-(3-methylbut-2-enyl)propanamide
CID 86819551
N-(3,4-difluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334114

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate (CID 110334685) is ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2nnc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate?
The InChIKey is CZIYNTXUEOPIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-2-27-20(26)14-5-9-16(10-6-14)22-17(25)11-12-18-23-24-19(28-18)13-3-7-15(21)8-4-13/h3-10H,2,11-12H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate?
ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate has a molecular weight of 399.83 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate is sourced from PubChem (CID 110334685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).