methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate

C14H14Cl2N2O4 — CID 71920338

IUPACmethyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCOC(=O)CC(C)c1nc(COc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C14H14Cl2N2O4/c1-8(5-13(19)20-2)14-17-12(18-22-14)7-21-11-4-3-9(15)6-10(11)16/h3-4,6,8H,5,7H2,1-2H3
InChIKeyLXAXGUJJXGFXFZ-UHFFFAOYSA-N
MW345.18 g/mol
LogP3.62
Rot. Bonds6

About methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate

methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 71920338) has the molecular formula C14H14Cl2N2O4 and a molecular weight of 345.18 g/mol. Its IUPAC name is methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID71920338
Molecular FormulaC14H14Cl2N2O4
Molecular Weight345.18 g/mol
Exact Mass344.03
IUPAC Namemethyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCOC(=O)CC(C)c1nc(COc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C14H14Cl2N2O4/c1-8(5-13(19)20-2)14-17-12(18-22-14)7-21-11-4-3-9(15)6-10(11)16/h3-4,6,8H,5,7H2,1-2H3
InChIKeyLXAXGUJJXGFXFZ-UHFFFAOYSA-N
XLogP3.62
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoate
CID 162468885
5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
CID 61497406
methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 67070965
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
CID 2739092
2-(2,4-dichlorophenoxy)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 60606511
3-[(2,4-dichlorophenoxy)methyl]-5-(furan-3-yl)-1,2,4-oxadiazole
CID 2739863
methyl 3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 55578098
methyl 4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 575319
5-chloro-2-methoxy-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]benzohydrazide
CID 43038748
1-[5-chloro-2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]ethanone
CID 38859705
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 71920338) is methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate is COC(=O)CC(C)c1nc(COc2ccc(Cl)cc2Cl)no1.
What is the InChIKey of methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is LXAXGUJJXGFXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O4/c1-8(5-13(19)20-2)14-17-12(18-22-14)7-21-11-4-3-9(15)6-10(11)16/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate?
methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 345.18 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 71920338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).