3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole

C20H21ClN2O2 — CID 59556589

IUPAC3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1nc(-c2ccc(OCCC(C)C)c(Cl)c2)no1
InChIInChI=1S/C20H21ClN2O2/c1-13(2)10-11-24-18-9-8-15(12-17(18)21)19-22-20(25-23-19)16-7-5-4-6-14(16)3/h4-9,12-13H,10-11H2,1-3H3
InChIKeyHUOCVHNKPVINJV-UHFFFAOYSA-N
MW356.85 g/mol
LogP5.79
Rot. Bonds6

About 3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole

3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 59556589) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID59556589
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1nc(-c2ccc(OCCC(C)C)c(Cl)c2)no1
InChIInChI=1S/C20H21ClN2O2/c1-13(2)10-11-24-18-9-8-15(12-17(18)21)19-22-20(25-23-19)16-7-5-4-6-14(16)3/h4-9,12-13H,10-11H2,1-3H3
InChIKeyHUOCVHNKPVINJV-UHFFFAOYSA-N
XLogP5.79
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-chloro-4-[(4-methylcyclohexyl)methoxy]phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 59556650
5-(2-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867102
5-(2-methylphenyl)-3-[3-methyl-4-(3-propan-2-yloxypropyl)phenyl]-1,2,4-oxadiazole
CID 143701942
2-(cyclopropylmethoxy)-5-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 143701909
3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 83289458
3-(4-fluorophenyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 817382
5-[(2,4-dichlorophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926658
3-(4-cyclopentyloxy-3-methoxyphenyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 83289457
3-(1-benzofuran-5-yl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 59556605
5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 154854498
N-benzyl-2-[2-methoxy-4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 46267215
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole (CID 59556589) is 3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1nc(-c2ccc(OCCC(C)C)c(Cl)c2)no1.
What is the InChIKey of 3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is HUOCVHNKPVINJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-13(2)10-11-24-18-9-8-15(12-17(18)21)19-22-20(25-23-19)16-7-5-4-6-14(16)3/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 356.85 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 59556589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).