1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate

C20H16BrF2NO3 — CID 58539531

IUPAC1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate
SMILESCc1noc(-c2ccc(Br)cc2)c1CC(=O)OC(C)c1cc(F)ccc1F
InChIInChI=1S/C20H16BrF2NO3/c1-11-16(20(27-24-11)13-3-5-14(21)6-4-13)10-19(25)26-12(2)17-9-15(22)7-8-18(17)23/h3-9,12H,10H2,1-2H3
InChIKeyPVHZVBZNXZIBST-UHFFFAOYSA-N
MW436.25 g/mol
LogP5.54
Rot. Bonds5

About 1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate

1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate (PubChem CID 58539531) has the molecular formula C20H16BrF2NO3 and a molecular weight of 436.25 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate
PubChem CID58539531
Molecular FormulaC20H16BrF2NO3
Molecular Weight436.25 g/mol
Exact Mass435.03
IUPAC Name1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate
SMILESCc1noc(-c2ccc(Br)cc2)c1CC(=O)OC(C)c1cc(F)ccc1F
InChIInChI=1S/C20H16BrF2NO3/c1-11-16(20(27-24-11)13-3-5-14(21)6-4-13)10-19(25)26-12(2)17-9-15(22)7-8-18(17)23/h3-9,12H,10H2,1-2H3
InChIKeyPVHZVBZNXZIBST-UHFFFAOYSA-N
XLogP5.54
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.25
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-(4-bromophenyl)isoxazole-3-carboxylate
CID 4569957
Methyl 3-(4-bromophenyl)-1,2-oxazole-5-carboxylate
CID 776529
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate
CID 2434937
(5-Phenyl-1,2-oxazol-3-yl)methyl 2,6-difluorobenzoate
CID 9203306
Methyl 4-bromo-5-phenylisoxazole-3-carboxylate
CID 6426093
Ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate
CID 138970650
Methyl 2-[3-(4-bromophenyl)-4-(4-fluorophenyl)-1,2-oxazol-5-yl]acetate
CID 178324849
Ethyl 5-(4-bromophenyl)isoxazole-3-carboxylate
CID 11770904
Methyl 5-(4-bromophenyl)-3-methylisoxazole-4-carboxylate
CID 56604575
(5-Phenyl-1,2-oxazol-3-yl)methyl 4-fluorobenzoate
CID 8227905
(5-Phenyl-1,2-oxazol-3-yl)methyl 2-(3-fluorophenyl)acetate
CID 8642714
(5-Phenyl-1,2-oxazol-3-yl)methyl 2-(4-fluorophenyl)acetate
CID 9198730

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
The IUPAC name of 1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate (CID 58539531) is 1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate.
What is the SMILES notation for 1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
The canonical SMILES for 1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate is Cc1noc(-c2ccc(Br)cc2)c1CC(=O)OC(C)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
The InChIKey is PVHZVBZNXZIBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2NO3/c1-11-16(20(27-24-11)13-3-5-14(21)6-4-13)10-19(25)26-12(2)17-9-15(22)7-8-18(17)23/h3-9,12H,10H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate has a molecular weight of 436.25 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate is sourced from PubChem (CID 58539531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).