2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C26H19F3N2O4S — CID 44590466

IUPAC2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2coc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc23)cc1
InChIInChI=1S/C26H19F3N2O4S/c1-32-18-7-4-16(5-8-18)20-13-34-22-10-6-17(12-19(20)22)24-30-31-25(35-24)36-14-15-3-9-23(33-2)21(11-15)26(27,28)29/h3-13H,14H2,1-2H3
InChIKeyYBHZMJKEPSRRRC-UHFFFAOYSA-N
MW512.51 g/mol
LogP7.48
Rot. Bonds7

About 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 44590466) has the molecular formula C26H19F3N2O4S and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID44590466
Molecular FormulaC26H19F3N2O4S
Molecular Weight512.51 g/mol
Exact Mass512.10
IUPAC Name2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2coc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc23)cc1
InChIInChI=1S/C26H19F3N2O4S/c1-32-18-7-4-16(5-8-18)20-13-34-22-10-6-17(12-19(20)22)24-30-31-25(35-24)36-14-15-3-9-23(33-2)21(11-15)26(27,28)29/h3-13H,14H2,1-2H3
InChIKeyYBHZMJKEPSRRRC-UHFFFAOYSA-N
XLogP7.48
TPSA70.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 44590466) is 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(-c2coc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc23)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is YBHZMJKEPSRRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O4S/c1-32-18-7-4-16(5-8-18)20-13-34-22-10-6-17(12-19(20)22)24-30-31-25(35-24)36-14-15-3-9-23(33-2)21(11-15)26(27,28)29/h3-13H,14H2,1-2H3.
What are the key properties of 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 512.51 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 44590466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).