2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole

C25H13F8NO2S — CID 142424070

IUPAC2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESFc1c(F)c(F)c(OSc2ccc3c(c2)CCC3c2ccc(C(F)(F)F)cc2-c2ncco2)c(F)c1F
InChIInChI=1S/C25H13F8NO2S/c26-18-19(27)21(29)23(22(30)20(18)28)36-37-13-3-6-14-11(9-13)1-4-15(14)16-5-2-12(25(31,32)33)10-17(16)24-34-7-8-35-24/h2-3,5-10,15H,1,4H2
InChIKeyFFDLWRWBQWLCKR-UHFFFAOYSA-N
MW543.44 g/mol
LogP8.22
Rot. Bonds5

About 2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole

2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 142424070) has the molecular formula C25H13F8NO2S and a molecular weight of 543.44 g/mol. Its IUPAC name is 2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID142424070
Molecular FormulaC25H13F8NO2S
Molecular Weight543.44 g/mol
Exact Mass543.05
IUPAC Name2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESFc1c(F)c(F)c(OSc2ccc3c(c2)CCC3c2ccc(C(F)(F)F)cc2-c2ncco2)c(F)c1F
InChIInChI=1S/C25H13F8NO2S/c26-18-19(27)21(29)23(22(30)20(18)28)36-37-13-3-6-14-11(9-13)1-4-15(14)16-5-2-12(25(31,32)33)10-17(16)24-34-7-8-35-24/h2-3,5-10,15H,1,4H2
InChIKeyFFDLWRWBQWLCKR-UHFFFAOYSA-N
XLogP8.22
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole 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-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole (CID 142424070) is 2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole is Fc1c(F)c(F)c(OSc2ccc3c(c2)CCC3c2ccc(C(F)(F)F)cc2-c2ncco2)c(F)c1F.
What is the InChIKey of 2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is FFDLWRWBQWLCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F8NO2S/c26-18-19(27)21(29)23(22(30)20(18)28)36-37-13-3-6-14-11(9-13)1-4-15(14)16-5-2-12(25(31,32)33)10-17(16)24-34-7-8-35-24/h2-3,5-10,15H,1,4H2.
What are the key properties of 2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole?
2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 543.44 g/mol, XLogP of 8.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 142424070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).