2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole

C16H16N2O3 — CID 655323

IUPAC2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESCCCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIInChI=1S/C16H16N2O3/c1-2-3-10-19-13-8-6-12(7-9-13)15-17-18-16(21-15)14-5-4-11-20-14/h4-9,11H,2-3,10H2,1H3
InChIKeyPSNMQPNVMDRBPF-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.18
Rot. Bonds6

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

2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole (PubChem CID 655323) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole
PubChem CID655323
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESCCCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIInChI=1S/C16H16N2O3/c1-2-3-10-19-13-8-6-12(7-9-13)15-17-18-16(21-15)14-5-4-11-20-14/h4-9,11H,2-3,10H2,1H3
InChIKeyPSNMQPNVMDRBPF-UHFFFAOYSA-N
XLogP4.18
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole (CID 655323) is 2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole is CCCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole?
The InChIKey is PSNMQPNVMDRBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-3-10-19-13-8-6-12(7-9-13)15-17-18-16(21-15)14-5-4-11-20-14/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole?
2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole has a molecular weight of 284.31 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-(furan-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 655323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).