2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide

C20H18ClN3O4 — CID 50753468

IUPAC2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccccc1-c1noc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H18ClN3O4/c1-2-11-22-18(25)12-27-17-6-4-3-5-16(17)20-23-19(28-24-20)13-26-15-9-7-14(21)8-10-15/h2-10H,1,11-13H2,(H,22,25)
InChIKeyXDENMFIHMNGSAE-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.65
Rot. Bonds9

About 2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide

2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide (PubChem CID 50753468) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide
PubChem CID50753468
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccccc1-c1noc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H18ClN3O4/c1-2-11-22-18(25)12-27-17-6-4-3-5-16(17)20-23-19(28-24-20)13-26-15-9-7-14(21)8-10-15/h2-10H,1,11-13H2,(H,22,25)
InChIKeyXDENMFIHMNGSAE-UHFFFAOYSA-N
XLogP3.65
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 45032694
2-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide
CID 45032764
2-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-phenylacetamide
CID 45032593
N-(4-methoxyphenyl)-2-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 50753500
2-(2-phenylphenoxy)-N-prop-2-enylacetamide
CID 7971284
2-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 45032784
1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone
CID 50753390
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenoxyacetamide
CID 4974894
2-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 45032616
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-enylpropanamide
CID 46586148
1-(4-methylpiperidin-1-yl)-2-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethanone
CID 50753324
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 115279656

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide?
The IUPAC name of 2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide (CID 50753468) is 2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide is C=CCNC(=O)COc1ccccc1-c1noc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide?
The InChIKey is XDENMFIHMNGSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-2-11-22-18(25)12-27-17-6-4-3-5-16(17)20-23-19(28-24-20)13-26-15-9-7-14(21)8-10-15/h2-10H,1,11-13H2,(H,22,25).
What are the key properties of 2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide?
2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide has a molecular weight of 399.83 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 50753468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).