3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

C14H17ClN2O4 — CID 63349264

IUPAC3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCOc1cc(-c2noc(C(C)C(C)O)n2)cc(Cl)c1OC
InChIInChI=1S/C14H17ClN2O4/c1-7(8(2)18)14-16-13(17-21-14)9-5-10(15)12(20-4)11(6-9)19-3/h5-8,18H,1-4H3
InChIKeyNOVRLTWWCSIQMN-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.89
Rot. Bonds5

About 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 63349264) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID63349264
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCOc1cc(-c2noc(C(C)C(C)O)n2)cc(Cl)c1OC
InChIInChI=1S/C14H17ClN2O4/c1-7(8(2)18)14-16-13(17-21-14)9-5-10(15)12(20-4)11(6-9)19-3/h5-8,18H,1-4H3
InChIKeyNOVRLTWWCSIQMN-UHFFFAOYSA-N
XLogP2.89
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 63349264) is 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is COc1cc(-c2noc(C(C)C(C)O)n2)cc(Cl)c1OC.
What is the InChIKey of 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is NOVRLTWWCSIQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-7(8(2)18)14-16-13(17-21-14)9-5-10(15)12(20-4)11(6-9)19-3/h5-8,18H,1-4H3.
What are the key properties of 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 312.75 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 63349264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).