2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole

C14H17ClN2O2 — CID 39380749

IUPAC2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCC(C)c1ccccc1OCc1nnc(CCCl)o1
InChIInChI=1S/C14H17ClN2O2/c1-10(2)11-5-3-4-6-12(11)18-9-14-17-16-13(19-14)7-8-15/h3-6,10H,7-9H2,1-2H3
InChIKeyYAUDAYKXLRLNBW-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.55
Rot. Bonds6

About 2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole

2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 39380749) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID39380749
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCC(C)c1ccccc1OCc1nnc(CCCl)o1
InChIInChI=1S/C14H17ClN2O2/c1-10(2)11-5-3-4-6-12(11)18-9-14-17-16-13(19-14)7-8-15/h3-6,10H,7-9H2,1-2H3
InChIKeyYAUDAYKXLRLNBW-UHFFFAOYSA-N
XLogP3.55
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39420176
1-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanol
CID 43503948
2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39367364
(1S)-1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanamine
CID 78936718
2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 39442821
2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole
CID 80610479
2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 39356118
2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 79765645
2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39404103
5-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 112644779
2-[(2-bromophenoxy)methyl]-5-(chloromethyl)-1,3,4-oxadiazole
CID 39430952
1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]propan-1-amine
CID 60878650

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole (CID 39380749) is 2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole is CC(C)c1ccccc1OCc1nnc(CCCl)o1.
What is the InChIKey of 2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is YAUDAYKXLRLNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-10(2)11-5-3-4-6-12(11)18-9-14-17-16-13(19-14)7-8-15/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 280.76 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 39380749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).