2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole

C21H16F2N2O3S — CID 55631559

IUPAC2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(SCCOc3ccc4ccccc4c3)o2)cc1
InChIInChI=1S/C21H16F2N2O3S/c22-20(23)27-17-8-6-15(7-9-17)19-24-25-21(28-19)29-12-11-26-18-10-5-14-3-1-2-4-16(14)13-18/h1-10,13,20H,11-12H2
InChIKeyVXABEHHHXQVWFU-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.66
Rot. Bonds8

About 2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole

2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 55631559) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
PubChem CID55631559
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(SCCOc3ccc4ccccc4c3)o2)cc1
InChIInChI=1S/C21H16F2N2O3S/c22-20(23)27-17-8-6-15(7-9-17)19-24-25-21(28-19)29-12-11-26-18-10-5-14-3-1-2-4-16(14)13-18/h1-10,13,20H,11-12H2
InChIKeyVXABEHHHXQVWFU-UHFFFAOYSA-N
XLogP5.66
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole (CID 55631559) is 2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole is FC(F)Oc1ccc(-c2nnc(SCCOc3ccc4ccccc4c3)o2)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is VXABEHHHXQVWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c22-20(23)27-17-8-6-15(7-9-17)19-24-25-21(28-19)29-12-11-26-18-10-5-14-3-1-2-4-16(14)13-18/h1-10,13,20H,11-12H2.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole?
2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 414.43 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 55631559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).