2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole

C18H17ClN2O2 — CID 71406447

IUPAC2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESClCCCCOc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C18H17ClN2O2/c19-12-4-5-13-22-16-10-8-15(9-11-16)18-21-20-17(23-18)14-6-2-1-3-7-14/h1-3,6-11H,4-5,12-13H2
InChIKeyNEMOVBXDJNGDNK-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.80
Rot. Bonds7

About 2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole

2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 71406447) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID71406447
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESClCCCCOc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C18H17ClN2O2/c19-12-4-5-13-22-16-10-8-15(9-11-16)18-21-20-17(23-18)14-6-2-1-3-7-14/h1-3,6-11H,4-5,12-13H2
InChIKeyNEMOVBXDJNGDNK-UHFFFAOYSA-N
XLogP4.80
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(2-phenoxyethyl)-5-phenyl-1,3,4-oxadiazole
CID 110656027
2-[4-(oxiran-2-ylmethoxy)phenyl]-5-[4-[4-[4-[5-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]butoxy]phenyl]-1,3,4-oxadiazole
CID 162782611
2-(4-butoxyphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56697618
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
CID 177495649
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
ethane;2-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 144770943
2-[2-(4-bromophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110656038
2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole
CID 3169936

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole (CID 71406447) is 2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole is ClCCCCOc1ccc(-c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is NEMOVBXDJNGDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c19-12-4-5-13-22-16-10-8-15(9-11-16)18-21-20-17(23-18)14-6-2-1-3-7-14/h1-3,6-11H,4-5,12-13H2.
What are the key properties of 2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 328.80 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 71406447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).