3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid

C25H25Br2NO4 — CID 10303198

IUPAC3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(CCc2ccncc2)c1O
InChIInChI=1S/C25H25Br2NO4/c1-15(2)20-14-19(13-18(24(20)31)5-3-16-7-9-28-10-8-16)32-25-21(26)11-17(12-22(25)27)4-6-23(29)30/h7-15,31H,3-6H2,1-2H3,(H,29,30)
InChIKeyVZEOWEMYSOAEHZ-UHFFFAOYSA-N
MW563.29 g/mol
LogP7.03
Rot. Bonds9

About 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid (PubChem CID 10303198) has the molecular formula C25H25Br2NO4 and a molecular weight of 563.29 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid
PubChem CID10303198
Molecular FormulaC25H25Br2NO4
Molecular Weight563.29 g/mol
Exact Mass561.02
IUPAC Name3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(CCc2ccncc2)c1O
InChIInChI=1S/C25H25Br2NO4/c1-15(2)20-14-19(13-18(24(20)31)5-3-16-7-9-28-10-8-16)32-25-21(26)11-17(12-22(25)27)4-6-23(29)30/h7-15,31H,3-6H2,1-2H3,(H,29,30)
InChIKeyVZEOWEMYSOAEHZ-UHFFFAOYSA-N
XLogP7.03
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.29
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid (CID 10303198) is 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid is CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(CCc2ccncc2)c1O.
What is the InChIKey of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is VZEOWEMYSOAEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br2NO4/c1-15(2)20-14-19(13-18(24(20)31)5-3-16-7-9-28-10-8-16)32-25-21(26)11-17(12-22(25)27)4-6-23(29)30/h7-15,31H,3-6H2,1-2H3,(H,29,30).
What are the key properties of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 563.29 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 10303198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).