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

C13H15ClN2O4 — CID 79201271

IUPAC3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESCOc1cc(-c2noc(CCCO)n2)cc(Cl)c1OC
InChIInChI=1S/C13H15ClN2O4/c1-18-10-7-8(6-9(14)12(10)19-2)13-15-11(20-16-13)4-3-5-17/h6-7,17H,3-5H2,1-2H3
InChIKeyOTDYWRNICATGBC-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.33
Rot. Bonds6

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

3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol (PubChem CID 79201271) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
PubChem CID79201271
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESCOc1cc(-c2noc(CCCO)n2)cc(Cl)c1OC
InChIInChI=1S/C13H15ClN2O4/c1-18-10-7-8(6-9(14)12(10)19-2)13-15-11(20-16-13)4-3-5-17/h6-7,17H,3-5H2,1-2H3
InChIKeyOTDYWRNICATGBC-UHFFFAOYSA-N
XLogP2.33
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344612
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 119402803
N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 60955513
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120651487
(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66264441
ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
CID 63357988
2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol
CID 164632225
3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 2038164
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349264
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 124611830
N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120838788

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The IUPAC name of 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol (CID 79201271) is 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol.
What is the SMILES notation for 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The canonical SMILES for 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol is COc1cc(-c2noc(CCCO)n2)cc(Cl)c1OC.
What is the InChIKey of 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The InChIKey is OTDYWRNICATGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-18-10-7-8(6-9(14)12(10)19-2)13-15-11(20-16-13)4-3-5-17/h6-7,17H,3-5H2,1-2H3.
What are the key properties of 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol has a molecular weight of 298.73 g/mol, XLogP of 2.33, 6 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]propan-1-ol is sourced from PubChem (CID 79201271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).