2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole

C13H15ClN2O2 — CID 55091885

IUPAC2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole
SMILESCCOCCc1nnc(C(Cl)c2ccccc2)o1
InChIInChI=1S/C13H15ClN2O2/c1-2-17-9-8-11-15-16-13(18-11)12(14)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
InChIKeyZZTGXUMEKZVRCT-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.98
Rot. Bonds6

About 2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole

2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole (PubChem CID 55091885) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole
PubChem CID55091885
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole
SMILESCCOCCc1nnc(C(Cl)c2ccccc2)o1
InChIInChI=1S/C13H15ClN2O2/c1-2-17-9-8-11-15-16-13(18-11)12(14)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
InChIKeyZZTGXUMEKZVRCT-UHFFFAOYSA-N
XLogP2.98
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole
CID 93298279
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
CID 103212002
1-[5-(2-phenoxyethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857431
2-chloro-5-(3-ethoxypropyl)-1,3,4-oxadiazole
CID 114771018
(S)-(5-ethyl-1,3,4-oxadiazol-2-yl)-phenylmethanol
CID 101417641
2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole
CID 66476275
2-[chloro(phenyl)methyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 43245591
3-[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 60907292
N-[1-[5-(2-phenoxyethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62163061
5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145864
2-[chloro(phenyl)methyl]-5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole
CID 79802151
(1-chloro-5-ethoxypentyl)benzene
CID 64506670

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole (CID 55091885) is 2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole is CCOCCc1nnc(C(Cl)c2ccccc2)o1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole?
The InChIKey is ZZTGXUMEKZVRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-17-9-8-11-15-16-13(18-11)12(14)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3.
What are the key properties of 2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole?
2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole has a molecular weight of 266.73 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 55091885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).