3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid

C15H13Br2NO3 — CID 69230641

IUPAC3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccnc2)c(Br)c1
InChIInChI=1S/C15H13Br2NO3/c16-12-6-10(3-4-14(19)20)7-13(17)15(12)21-9-11-2-1-5-18-8-11/h1-2,5-8H,3-4,9H2,(H,19,20)
InChIKeyYIWIXHNAOKCZFS-UHFFFAOYSA-N
MW415.08 g/mol
LogP4.20
Rot. Bonds6

About 3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid

3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid (PubChem CID 69230641) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid
PubChem CID69230641
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccnc2)c(Br)c1
InChIInChI=1S/C15H13Br2NO3/c16-12-6-10(3-4-14(19)20)7-13(17)15(12)21-9-11-2-1-5-18-8-11/h1-2,5-8H,3-4,9H2,(H,19,20)
InChIKeyYIWIXHNAOKCZFS-UHFFFAOYSA-N
XLogP4.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.08
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid (CID 69230641) is 3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCc2cccnc2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid?
The InChIKey is YIWIXHNAOKCZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c16-12-6-10(3-4-14(19)20)7-13(17)15(12)21-9-11-2-1-5-18-8-11/h1-2,5-8H,3-4,9H2,(H,19,20).
What are the key properties of 3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid?
3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid has a molecular weight of 415.08 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 69230641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).