2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid

C22H18Br2N2O5 — CID 23648138

IUPAC2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccn3)c2)c(Br)c1
InChIInChI=1S/C22H18Br2N2O5/c23-17-9-13(11-20(28)29)10-18(24)21(17)31-15-4-5-19(27)16(12-15)22(30)26-8-6-14-3-1-2-7-25-14/h1-5,7,9-10,12,27H,6,8,11H2,(H,26,30)(H,28,29)
InChIKeyJMXQHRLBXHQQOA-UHFFFAOYSA-N
MW550.20 g/mol
LogP4.70
Rot. Bonds8

About 2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid (PubChem CID 23648138) has the molecular formula C22H18Br2N2O5 and a molecular weight of 550.20 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid
PubChem CID23648138
Molecular FormulaC22H18Br2N2O5
Molecular Weight550.20 g/mol
Exact Mass547.96
IUPAC Name2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccn3)c2)c(Br)c1
InChIInChI=1S/C22H18Br2N2O5/c23-17-9-13(11-20(28)29)10-18(24)21(17)31-15-4-5-19(27)16(12-15)22(30)26-8-6-14-3-1-2-7-25-14/h1-5,7,9-10,12,27H,6,8,11H2,(H,26,30)(H,28,29)
InChIKeyJMXQHRLBXHQQOA-UHFFFAOYSA-N
XLogP4.70
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.20
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid (CID 23648138) is 2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccn3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid?
The InChIKey is JMXQHRLBXHQQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N2O5/c23-17-9-13(11-20(28)29)10-18(24)21(17)31-15-4-5-19(27)16(12-15)22(30)26-8-6-14-3-1-2-7-25-14/h1-5,7,9-10,12,27H,6,8,11H2,(H,26,30)(H,28,29).
What are the key properties of 2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid has a molecular weight of 550.20 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[4-hydroxy-3-(2-pyridin-2-ylethylcarbamoyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).