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

C14H15ClN2O4 — CID 63344612

IUPAC4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCOc1cc(-c2noc(CCC(C)=O)n2)cc(Cl)c1OC
InChIInChI=1S/C14H15ClN2O4/c1-8(18)4-5-12-16-14(17-21-12)9-6-10(15)13(20-3)11(7-9)19-2/h6-7H,4-5H2,1-3H3
InChIKeyWAGQQEOPTOWQHK-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.93
Rot. Bonds6

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

4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344612) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344612
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCOc1cc(-c2noc(CCC(C)=O)n2)cc(Cl)c1OC
InChIInChI=1S/C14H15ClN2O4/c1-8(18)4-5-12-16-14(17-21-12)9-6-10(15)13(20-3)11(7-9)19-2/h6-7H,4-5H2,1-3H3
InChIKeyWAGQQEOPTOWQHK-UHFFFAOYSA-N
XLogP2.93
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201271
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 119402803
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]-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120651487
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
ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
CID 63357988
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-3-ylpropanamide;hydrochloride
CID 119427804
1-piperidin-1-yl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3809016
N-(3-chlorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 2026139
N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 60955513
N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120838788
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344612) is 4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is COc1cc(-c2noc(CCC(C)=O)n2)cc(Cl)c1OC.
What is the InChIKey of 4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is WAGQQEOPTOWQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-8(18)4-5-12-16-14(17-21-12)9-6-10(15)13(20-3)11(7-9)19-2/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 310.74 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).