2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole

C13H15ClN2O3 — CID 39382548

IUPAC2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(OC)c(-c2nnc(CCCCl)o2)c1
InChIInChI=1S/C13H15ClN2O3/c1-17-9-5-6-11(18-2)10(8-9)13-16-15-12(19-13)4-3-7-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyKELPWRHXBCPAFS-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.93
Rot. Bonds6

About 2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole

2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 39382548) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID39382548
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(OC)c(-c2nnc(CCCCl)o2)c1
InChIInChI=1S/C13H15ClN2O3/c1-17-9-5-6-11(18-2)10(8-9)13-16-15-12(19-13)4-3-7-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyKELPWRHXBCPAFS-UHFFFAOYSA-N
XLogP2.93
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62138105
N-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62138524
2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 39356122
2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785
2-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163424
2-(3-chloropropyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 43513417
2-(2-chloroethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 43513285
2-(3-chloropropyl)-5-(2,5-dimethylphenyl)-1,3,4-oxadiazole
CID 43513368
2-(2,5-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,3,4-oxadiazole
CID 644574
2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62069887
2-(chloromethyl)-5-(2,5-dimethoxyphenyl)-1,3-oxazole
CID 43144202
2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 39416021

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole (CID 39382548) is 2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole is COc1ccc(OC)c(-c2nnc(CCCCl)o2)c1.
What is the InChIKey of 2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is KELPWRHXBCPAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-17-9-5-6-11(18-2)10(8-9)13-16-15-12(19-13)4-3-7-14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole?
2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 282.73 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 39382548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).