(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol

C12H13ClN2O4 — CID 66264441

IUPAC(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCOc1cc(-c2noc([C@H](C)O)n2)cc(Cl)c1OC
InChIInChI=1S/C12H13ClN2O4/c1-6(16)12-14-11(15-19-12)7-4-8(13)10(18-3)9(5-7)17-2/h4-6,16H,1-3H3/t6-/m0/s1
InChIKeyNDIWLKVDXUCBIF-LURJTMIESA-N
MW284.70 g/mol
LogP2.46
Rot. Bonds4

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

(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 66264441) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is (1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID66264441
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCOc1cc(-c2noc([C@H](C)O)n2)cc(Cl)c1OC
InChIInChI=1S/C12H13ClN2O4/c1-6(16)12-14-11(15-19-12)7-4-8(13)10(18-3)9(5-7)17-2/h4-6,16H,1-3H3/t6-/m0/s1
InChIKeyNDIWLKVDXUCBIF-LURJTMIESA-N
XLogP2.46
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol with MolForge

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Related Compounds

3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349264
(1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915243
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]propan-1-ol
CID 79201271
4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344612
(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66262874
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-5-phenyl-1,2,4-oxadiazole
CID 59556655
(1S)-1-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263724
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345393
1-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63349567
N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 60955513
2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
CID 42797782

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol (CID 66264441) is (1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol is COc1cc(-c2noc([C@H](C)O)n2)cc(Cl)c1OC.
What is the InChIKey of (1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is NDIWLKVDXUCBIF-LURJTMIESA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-6(16)12-14-11(15-19-12)7-4-8(13)10(18-3)9(5-7)17-2/h4-6,16H,1-3H3/t6-/m0/s1.
What are the key properties of (1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 284.70 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 66264441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).