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

C20H16BrF2NO3 — CID 58539587

IUPAC1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate
SMILESCc1noc(-c2ccc(Br)cc2)c1CC(=O)OC(C)c1cccc(F)c1F
InChIInChI=1S/C20H16BrF2NO3/c1-11-16(20(27-24-11)13-6-8-14(21)9-7-13)10-18(25)26-12(2)15-4-3-5-17(22)19(15)23/h3-9,12H,10H2,1-2H3
InChIKeyBTLXKYSWPXQBQA-UHFFFAOYSA-N
MW436.25 g/mol
LogP5.54
Rot. Bonds5

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

1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate (PubChem CID 58539587) has the molecular formula C20H16BrF2NO3 and a molecular weight of 436.25 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate
PubChem CID58539587
Molecular FormulaC20H16BrF2NO3
Molecular Weight436.25 g/mol
Exact Mass435.03
IUPAC Name1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate
SMILESCc1noc(-c2ccc(Br)cc2)c1CC(=O)OC(C)c1cccc(F)c1F
InChIInChI=1S/C20H16BrF2NO3/c1-11-16(20(27-24-11)13-6-8-14(21)9-7-13)10-18(25)26-12(2)15-4-3-5-17(22)19(15)23/h3-9,12H,10H2,1-2H3
InChIKeyBTLXKYSWPXQBQA-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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
The IUPAC name of 1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate (CID 58539587) is 1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate.
What is the SMILES notation for 1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
The canonical SMILES for 1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate is Cc1noc(-c2ccc(Br)cc2)c1CC(=O)OC(C)c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
The InChIKey is BTLXKYSWPXQBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2NO3/c1-11-16(20(27-24-11)13-6-8-14(21)9-7-13)10-18(25)26-12(2)15-4-3-5-17(22)19(15)23/h3-9,12H,10H2,1-2H3.
What are the key properties of 1-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
1-(2,3-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-(2,3-difluorophenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate is sourced from PubChem (CID 58539587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).