2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid

C22H22BrNO5 — CID 22261152

IUPAC2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCc1oc(-c2cccc(Br)c2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H22BrNO5/c1-14-19(24-20(28-14)15-5-4-6-16(23)13-15)11-12-27-17-7-9-18(10-8-17)29-22(2,3)21(25)26/h4-10,13H,11-12H2,1-3H3,(H,25,26)
InChIKeyIFBNBNQZLAZEHD-UHFFFAOYSA-N
MW460.32 g/mol
LogP5.28
Rot. Bonds8

About 2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid

2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 22261152) has the molecular formula C22H22BrNO5 and a molecular weight of 460.32 g/mol. Its IUPAC name is 2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID22261152
Molecular FormulaC22H22BrNO5
Molecular Weight460.32 g/mol
Exact Mass459.07
IUPAC Name2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCc1oc(-c2cccc(Br)c2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H22BrNO5/c1-14-19(24-20(28-14)15-5-4-6-16(23)13-15)11-12-27-17-7-9-18(10-8-17)29-22(2,3)21(25)26/h4-10,13H,11-12H2,1-3H3,(H,25,26)
InChIKeyIFBNBNQZLAZEHD-UHFFFAOYSA-N
XLogP5.28
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid (CID 22261152) is 2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid is Cc1oc(-c2cccc(Br)c2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is IFBNBNQZLAZEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO5/c1-14-19(24-20(28-14)15-5-4-6-16(23)13-15)11-12-27-17-7-9-18(10-8-17)29-22(2,3)21(25)26/h4-10,13H,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 460.32 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22261152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).