2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole

C14H17ClN2O2 — CID 43513070

IUPAC2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
SMILESCCCCOc1ccc(-c2nnc(C(C)Cl)o2)cc1
InChIInChI=1S/C14H17ClN2O2/c1-3-4-9-18-12-7-5-11(6-8-12)14-17-16-13(19-14)10(2)15/h5-8,10H,3-4,9H2,1-2H3
InChIKeyBBLVQGVGGFTYIT-UHFFFAOYSA-N
MW280.76 g/mol
LogP4.22
Rot. Bonds6

About 2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole

2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole (PubChem CID 43513070) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
PubChem CID43513070
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
SMILESCCCCOc1ccc(-c2nnc(C(C)Cl)o2)cc1
InChIInChI=1S/C14H17ClN2O2/c1-3-4-9-18-12-7-5-11(6-8-12)14-17-16-13(19-14)10(2)15/h5-8,10H,3-4,9H2,1-2H3
InChIKeyBBLVQGVGGFTYIT-UHFFFAOYSA-N
XLogP4.22
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 54.22
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-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
CID 114771327
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 102420099
2-(4-butoxyphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56697618
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984
2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 86314511
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
CID 50936800
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535
2-(4-butoxyphenyl)-1,3-oxazole
CID 69161830

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole (CID 43513070) is 2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole is CCCCOc1ccc(-c2nnc(C(C)Cl)o2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
The InChIKey is BBLVQGVGGFTYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-3-4-9-18-12-7-5-11(6-8-12)14-17-16-13(19-14)10(2)15/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole?
2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole has a molecular weight of 280.76 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 43513070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).