2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid

C23H17BrN2O5 — CID 67248220

IUPAC2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid
SMILESCOc1ccc(-c2ccc(-c3cc(OCC(=O)O)c(-c4ncon4)cc3Br)cc2)cc1
InChIInChI=1S/C23H17BrN2O5/c1-29-17-8-6-15(7-9-17)14-2-4-16(5-3-14)18-11-21(30-12-22(27)28)19(10-20(18)24)23-25-13-31-26-23/h2-11,13H,12H2,1H3,(H,27,28)
InChIKeySDGLJNBSHZNKOU-UHFFFAOYSA-N
MW481.30 g/mol
LogP5.31
Rot. Bonds7

About 2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid

2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid (PubChem CID 67248220) has the molecular formula C23H17BrN2O5 and a molecular weight of 481.30 g/mol. Its IUPAC name is 2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid
PubChem CID67248220
Molecular FormulaC23H17BrN2O5
Molecular Weight481.30 g/mol
Exact Mass480.03
IUPAC Name2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid
SMILESCOc1ccc(-c2ccc(-c3cc(OCC(=O)O)c(-c4ncon4)cc3Br)cc2)cc1
InChIInChI=1S/C23H17BrN2O5/c1-29-17-8-6-15(7-9-17)14-2-4-16(5-3-14)18-11-21(30-12-22(27)28)19(10-20(18)24)23-25-13-31-26-23/h2-11,13H,12H2,1H3,(H,27,28)
InChIKeySDGLJNBSHZNKOU-UHFFFAOYSA-N
XLogP5.31
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.30
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid (CID 67248220) is 2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid is COc1ccc(-c2ccc(-c3cc(OCC(=O)O)c(-c4ncon4)cc3Br)cc2)cc1.
What is the InChIKey of 2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid?
The InChIKey is SDGLJNBSHZNKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O5/c1-29-17-8-6-15(7-9-17)14-2-4-16(5-3-14)18-11-21(30-12-22(27)28)19(10-20(18)24)23-25-13-31-26-23/h2-11,13H,12H2,1H3,(H,27,28).
What are the key properties of 2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid?
2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid has a molecular weight of 481.30 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid is sourced from PubChem (CID 67248220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).