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

C23H19Br2NO5 — CID 656928

IUPAC2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C23H19Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,27H,8-9,12H2,(H,26,30)(H,28,29)
InChIKeyUMGUSXFHBSNVGH-UHFFFAOYSA-N
MW549.22 g/mol
LogP5.31
Rot. Bonds8

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

2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid (PubChem CID 656928) has the molecular formula C23H19Br2NO5 and a molecular weight of 549.22 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
PubChem CID656928
Molecular FormulaC23H19Br2NO5
Molecular Weight549.22 g/mol
Exact Mass546.96
IUPAC Name2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C23H19Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,27H,8-9,12H2,(H,26,30)(H,28,29)
InChIKeyUMGUSXFHBSNVGH-UHFFFAOYSA-N
XLogP5.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.22
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid (CID 656928) is 2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccc3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid?
The InChIKey is UMGUSXFHBSNVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,27H,8-9,12H2,(H,26,30)(H,28,29).
What are the key properties of 2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid has a molecular weight of 549.22 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 656928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).