3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole

C24H18F6N2O5S2 — CID 142762896

IUPAC3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole
SMILESFC(F)(F)SCOc1ccc(-c2cc(COCc3cc(-c4ccc(OCSC(F)(F)F)cc4)no3)on2)cc1
InChIInChI=1S/C24H18F6N2O5S2/c25-23(26,27)38-13-34-17-5-1-15(2-6-17)21-9-19(36-31-21)11-33-12-20-10-22(32-37-20)16-3-7-18(8-4-16)35-14-39-24(28,29)30/h1-10H,11-14H2
InChIKeyCGYXNIDEHHYWIV-UHFFFAOYSA-N
MW592.54 g/mol
LogP7.89
Rot. Bonds12

About 3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole

3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole (PubChem CID 142762896) has the molecular formula C24H18F6N2O5S2 and a molecular weight of 592.54 g/mol. Its IUPAC name is 3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole
PubChem CID142762896
Molecular FormulaC24H18F6N2O5S2
Molecular Weight592.54 g/mol
Exact Mass592.06
IUPAC Name3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole
SMILESFC(F)(F)SCOc1ccc(-c2cc(COCc3cc(-c4ccc(OCSC(F)(F)F)cc4)no3)on2)cc1
InChIInChI=1S/C24H18F6N2O5S2/c25-23(26,27)38-13-34-17-5-1-15(2-6-17)21-9-19(36-31-21)11-33-12-20-10-22(32-37-20)16-3-7-18(8-4-16)35-14-39-24(28,29)30/h1-10H,11-14H2
InChIKeyCGYXNIDEHHYWIV-UHFFFAOYSA-N
XLogP7.89
TPSA79.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-5-[[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole
CID 142762879
3-[4-(cyclopentylmethoxy)phenyl]-5-[[3-[4-(cyclopentylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole
CID 142762967
5-(phenoxymethyl)-3-phenyl-1,2-oxazole
CID 1480808
[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]methanol
CID 5200457
3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1,2-oxazole
CID 118321395
2-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]acetic acid
CID 82295661
N-[(4-phenoxyphenyl)methyl]-4-[5-[[3-[4-[(4-phenoxyphenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline
CID 142762897
[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892869
[3-(4-propoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892868
[3-[4-[(2,4,6-trifluorophenyl)methoxy]phenyl]-1,2-oxazol-5-yl]methyl carbamate
CID 46892621
2-methyl-2-[4-[[3-(4-phenylphenyl)-1,2-oxazol-5-yl]methoxy]phenoxy]propanoic acid
CID 11502852
N-[(2,6-difluorophenyl)methyl]-4-[5-[[3-[4-[(2,6-difluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazol-3-yl]aniline
CID 142762959

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole?
The IUPAC name of 3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole (CID 142762896) is 3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole.
What is the SMILES notation for 3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole?
The canonical SMILES for 3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole is FC(F)(F)SCOc1ccc(-c2cc(COCc3cc(-c4ccc(OCSC(F)(F)F)cc4)no3)on2)cc1.
What is the InChIKey of 3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole?
The InChIKey is CGYXNIDEHHYWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O5S2/c25-23(26,27)38-13-34-17-5-1-15(2-6-17)21-9-19(36-31-21)11-33-12-20-10-22(32-37-20)16-3-7-18(8-4-16)35-14-39-24(28,29)30/h1-10H,11-14H2.
What are the key properties of 3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole?
3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole has a molecular weight of 592.54 g/mol, XLogP of 7.89, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-5-[[3-[4-(trifluoromethylsulfanylmethoxy)phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole is sourced from PubChem (CID 142762896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).