2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate

C17H17BrF2N2O5 — CID 70981159

IUPAC2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate
SMILESCCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(CCOC(C)=O)oc1Br
InChIInChI=1S/C17H17BrF2N2O5/c1-3-10(15-16(18)27-12(22-15)6-7-25-8(2)23)26-11-5-4-9(19)13(14(11)20)17(21)24/h4-5,10H,3,6-7H2,1-2H3,(H2,21,24)
InChIKeyBBIJIZFVOROJIT-UHFFFAOYSA-N
MW447.23 g/mol
LogP3.45
Rot. Bonds8

About 2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate

2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate (PubChem CID 70981159) has the molecular formula C17H17BrF2N2O5 and a molecular weight of 447.23 g/mol. Its IUPAC name is 2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate
PubChem CID70981159
Molecular FormulaC17H17BrF2N2O5
Molecular Weight447.23 g/mol
Exact Mass446.03
IUPAC Name2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate
SMILESCCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(CCOC(C)=O)oc1Br
InChIInChI=1S/C17H17BrF2N2O5/c1-3-10(15-16(18)27-12(22-15)6-7-25-8(2)23)26-11-5-4-9(19)13(14(11)20)17(21)24/h4-5,10H,3,6-7H2,1-2H3,(H2,21,24)
InChIKeyBBIJIZFVOROJIT-UHFFFAOYSA-N
XLogP3.45
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate with MolForge

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Related Compounds

3-[1-[5-bromo-4-(4-chlorophenyl)furan-2-yl]propoxy]-2,6-difluorobenzamide
CID 123217618
3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-methoxyethoxy]-2,6-difluorobenzamide
CID 90152215
3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide
CID 70980109
3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157206
CID 89181010
CID 89181010
3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 70980489
3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 66574901
3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 70979844
3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157118
3-[(1S)-1-[5-bromo-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 66574936
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide
CID 66574789
methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate
CID 140641146

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate?
The IUPAC name of 2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate (CID 70981159) is 2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate.
What is the SMILES notation for 2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate?
The canonical SMILES for 2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate is CCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(CCOC(C)=O)oc1Br.
What is the InChIKey of 2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate?
The InChIKey is BBIJIZFVOROJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N2O5/c1-3-10(15-16(18)27-12(22-15)6-7-25-8(2)23)26-11-5-4-9(19)13(14(11)20)17(21)24/h4-5,10H,3,6-7H2,1-2H3,(H2,21,24).
What are the key properties of 2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate?
2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate has a molecular weight of 447.23 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[1-(3-carbamoyl-2,4-difluorophenoxy)propyl]-1,3-oxazol-2-yl]ethyl acetate is sourced from PubChem (CID 70981159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).