[2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate

C25H22F5NO5 — CID 162595144

IUPAC[2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate
SMILESCCCC(=O)OCC(Oc1ccc(F)c(C(C)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(C)o1
InChIInChI=1S/C25H22F5NO5/c1-4-5-20(33)34-12-19(36-18-11-10-17(26)21(13(2)32)22(18)27)24-31-23(14(3)35-24)15-6-8-16(9-7-15)25(28,29)30/h6-11,19H,4-5,12H2,1-3H3
InChIKeyRWVNHKSAILUPEY-UHFFFAOYSA-N
MW511.44 g/mol
LogP6.61
Rot. Bonds9

About [2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate

[2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate (PubChem CID 162595144) has the molecular formula C25H22F5NO5 and a molecular weight of 511.44 g/mol. Its IUPAC name is [2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate.

Molecular Properties

Compound Name[2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate
PubChem CID162595144
Molecular FormulaC25H22F5NO5
Molecular Weight511.44 g/mol
Exact Mass511.14
IUPAC Name[2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate
SMILESCCCC(=O)OCC(Oc1ccc(F)c(C(C)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(C)o1
InChIInChI=1S/C25H22F5NO5/c1-4-5-20(33)34-12-19(36-18-11-10-17(26)21(13(2)32)22(18)27)24-31-23(14(3)35-24)15-6-8-16(9-7-15)25(28,29)30/h6-11,19H,4-5,12H2,1-3H3
InChIKeyRWVNHKSAILUPEY-UHFFFAOYSA-N
XLogP6.61
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate
CID 66574653
3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157118
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate
CID 72947913
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide
CID 66574789
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate
CID 89157483
CID 89181010
CID 89181010
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide
CID 138725973
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-4-hydroxy-3-(hydroxymethyl)butoxy]-2,6-difluorobenzamide
CID 86718642
methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate
CID 140641146
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide
CID 86718636
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid
CID 90123024
3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-methoxyethoxy]-2,6-difluorobenzamide
CID 90152215

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate?
The IUPAC name of [2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate (CID 162595144) is [2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate.
What is the SMILES notation for [2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate?
The canonical SMILES for [2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate is CCCC(=O)OCC(Oc1ccc(F)c(C(C)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(C)o1.
What is the InChIKey of [2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate?
The InChIKey is RWVNHKSAILUPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5NO5/c1-4-5-20(33)34-12-19(36-18-11-10-17(26)21(13(2)32)22(18)27)24-31-23(14(3)35-24)15-6-8-16(9-7-15)25(28,29)30/h6-11,19H,4-5,12H2,1-3H3.
What are the key properties of [2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate?
[2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate has a molecular weight of 511.44 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate is sourced from PubChem (CID 162595144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).