3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide

C18H12BrClF2N2O3 — CID 66574901

IUPAC3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
SMILESCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(Cl)cc2)c(Br)o1
InChIInChI=1S/C18H12BrClF2N2O3/c1-8(26-12-7-6-11(21)13(14(12)22)17(23)25)18-24-15(16(19)27-18)9-2-4-10(20)5-3-9/h2-8H,1H3,(H2,23,25)
InChIKeyLEFBHEYLOLWQEU-UHFFFAOYSA-N
MW457.66 g/mol
LogP5.27
Rot. Bonds5

About 3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide

3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide (PubChem CID 66574901) has the molecular formula C18H12BrClF2N2O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is 3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
PubChem CID66574901
Molecular FormulaC18H12BrClF2N2O3
Molecular Weight457.66 g/mol
Exact Mass455.97
IUPAC Name3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
SMILESCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(Cl)cc2)c(Br)o1
InChIInChI=1S/C18H12BrClF2N2O3/c1-8(26-12-7-6-11(21)13(14(12)22)17(23)25)18-24-15(16(19)27-18)9-2-4-10(20)5-3-9/h2-8H,1H3,(H2,23,25)
InChIKeyLEFBHEYLOLWQEU-UHFFFAOYSA-N
XLogP5.27
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-chlorophenyl)-1,3-oxazol-2-yl]-2-methoxyethoxy]-2,6-difluorobenzamide
CID 90152215
2-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-(3-carbamoyl-2,4-difluorophenoxy)butanoic acid
CID 130301520
3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157118
3-[1-[5-chloro-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-(methylamino)-2-oxoethoxy]-2,6-difluorobenzamide
CID 66574650
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
3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 70980489
3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 70980098
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide
CID 86718636
3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 70981513
3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide
CID 70980109

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide (CID 66574901) is 3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide is CC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(Cl)cc2)c(Br)o1.
What is the InChIKey of 3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The InChIKey is LEFBHEYLOLWQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF2N2O3/c1-8(26-12-7-6-11(21)13(14(12)22)17(23)25)18-24-15(16(19)27-18)9-2-4-10(20)5-3-9/h2-8H,1H3,(H2,23,25).
What are the key properties of 3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide has a molecular weight of 457.66 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 66574901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).