ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate

C14H14Cl2N2O3 — CID 79481675

IUPACethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C14H14Cl2N2O3/c1-3-20-14(19)8(2)13-17-12(18-21-13)7-9-4-5-10(15)11(16)6-9/h4-6,8H,3,7H2,1-2H3
InChIKeyMORJDZBUZULNEX-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.63
Rot. Bonds5

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

ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 79481675) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID79481675
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Nameethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C14H14Cl2N2O3/c1-3-20-14(19)8(2)13-17-12(18-21-13)7-9-4-5-10(15)11(16)6-9/h4-6,8H,3,7H2,1-2H3
InChIKeyMORJDZBUZULNEX-UHFFFAOYSA-N
XLogP3.63
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79474742
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 63349689
2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55105697
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350776
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoate
CID 79020555
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 63350906
(1R)-1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899404
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 55221994
ethyl 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methylbutanoate
CID 79481197
(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 10852915
methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474355
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63349735

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 79481675) is ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)C(C)c1nc(Cc2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is MORJDZBUZULNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-3-20-14(19)8(2)13-17-12(18-21-13)7-9-4-5-10(15)11(16)6-9/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 329.18 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 79481675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).