2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol

C22H25ClN2O4 — CID 143701843

IUPAC2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol
SMILESCCC(CO)COc1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)cc1
InChIInChI=1S/C22H25ClN2O4/c1-4-15(12-26)13-27-18-8-5-16(6-9-18)22-24-21(25-29-22)17-7-10-20(19(23)11-17)28-14(2)3/h5-11,14-15,26H,4,12-13H2,1-3H3
InChIKeyFUTKBBVZPMOFIX-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.24
Rot. Bonds9

About 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol

2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol (PubChem CID 143701843) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol.

Molecular Properties

Compound Name2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol
PubChem CID143701843
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol
SMILESCCC(CO)COc1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)cc1
InChIInChI=1S/C22H25ClN2O4/c1-4-15(12-26)13-27-18-8-5-16(6-9-18)22-24-21(25-29-22)17-7-10-20(19(23)11-17)28-14(2)3/h5-11,14-15,26H,4,12-13H2,1-3H3
InChIKeyFUTKBBVZPMOFIX-UHFFFAOYSA-N
XLogP5.24
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol
CID 59556640
3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol
CID 160802219
5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 66614989
5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 141206756
3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 59556739
3-(3-chloro-4-propan-2-yloxyphenyl)-5-(2H-pyrrol-5-yl)-1,2,4-oxadiazole
CID 71094123
methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate
CID 67231102
3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid
CID 143701887
4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid
CID 53246671
5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]isoindole-2-carboxylic acid
CID 67230085
3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylic acid;ethyl 3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclobutane-1-carboxylate
CID 161355480
ethyl 2-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenoxy]ethanimidate
CID 90801695

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol?
The IUPAC name of 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol (CID 143701843) is 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol.
What is the SMILES notation for 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol?
The canonical SMILES for 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol is CCC(CO)COc1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)cc1.
What is the InChIKey of 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol?
The InChIKey is FUTKBBVZPMOFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-4-15(12-26)13-27-18-8-5-16(6-9-18)22-24-21(25-29-22)17-7-10-20(19(23)11-17)28-14(2)3/h5-11,14-15,26H,4,12-13H2,1-3H3.
What are the key properties of 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol?
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol has a molecular weight of 416.91 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol is sourced from PubChem (CID 143701843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).