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

C21H19BrFNO4 — CID 58539372

IUPAC1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate
SMILESCOc1ccc(C(C)OC(=O)Cc2c(C)noc2-c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H19BrFNO4/c1-12-18(21(28-24-12)14-4-6-15(22)7-5-14)11-20(25)27-13(2)17-9-8-16(26-3)10-19(17)23/h4-10,13H,11H2,1-3H3
InChIKeyBZXILZPJTPENJR-UHFFFAOYSA-N
MW448.29 g/mol
LogP5.41
Rot. Bonds6

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

1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate (PubChem CID 58539372) has the molecular formula C21H19BrFNO4 and a molecular weight of 448.29 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate
PubChem CID58539372
Molecular FormulaC21H19BrFNO4
Molecular Weight448.29 g/mol
Exact Mass447.05
IUPAC Name1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate
SMILESCOc1ccc(C(C)OC(=O)Cc2c(C)noc2-c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H19BrFNO4/c1-12-18(21(28-24-12)14-4-6-15(22)7-5-14)11-20(25)27-13(2)17-9-8-16(26-3)10-19(17)23/h4-10,13H,11H2,1-3H3
InChIKeyBZXILZPJTPENJR-UHFFFAOYSA-N
XLogP5.41
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.29
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)ethyl 2-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]acetate
CID 58539401
ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539348
2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539660
2-[2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539545
methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate
CID 58539432
ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate
CID 58539662
2-[5-(3-fluoro-4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82304034
[(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 66660602
2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 58539597
1-(2-chlorophenyl)ethyl 2-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]acetate
CID 58539480
3-[5-(4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]propanoic acid
CID 82302127
ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 58539516

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
The IUPAC name of 1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate (CID 58539372) is 1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate.
What is the SMILES notation for 1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
The canonical SMILES for 1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate is COc1ccc(C(C)OC(=O)Cc2c(C)noc2-c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
The InChIKey is BZXILZPJTPENJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO4/c1-12-18(21(28-24-12)14-4-6-15(22)7-5-14)11-20(25)27-13(2)17-9-8-16(26-3)10-19(17)23/h4-10,13H,11H2,1-3H3.
What are the key properties of 1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate?
1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate has a molecular weight of 448.29 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate is sourced from PubChem (CID 58539372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).