3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid

C23H19Br2NO3 — CID 69232536

IUPAC3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccc(/C=C/c3ccncc3)c2)c(Br)c1
InChIInChI=1S/C23H19Br2NO3/c24-20-13-18(6-7-22(27)28)14-21(25)23(20)29-15-19-3-1-2-17(12-19)5-4-16-8-10-26-11-9-16/h1-5,8-14H,6-7,15H2,(H,27,28)/b5-4+
InChIKeyJIZNJVOZXCNRPW-SNAWJCMRSA-N
MW517.22 g/mol
LogP6.37
Rot. Bonds8

About 3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 69232536) has the molecular formula C23H19Br2NO3 and a molecular weight of 517.22 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID69232536
Molecular FormulaC23H19Br2NO3
Molecular Weight517.22 g/mol
Exact Mass514.97
IUPAC Name3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccc(/C=C/c3ccncc3)c2)c(Br)c1
InChIInChI=1S/C23H19Br2NO3/c24-20-13-18(6-7-22(27)28)14-21(25)23(20)29-15-19-3-1-2-17(12-19)5-4-16-8-10-26-11-9-16/h1-5,8-14H,6-7,15H2,(H,27,28)/b5-4+
InChIKeyJIZNJVOZXCNRPW-SNAWJCMRSA-N
XLogP6.37
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.22
LogP ≤ 56.37
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-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid (CID 69232536) is 3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCc2cccc(/C=C/c3ccncc3)c2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is JIZNJVOZXCNRPW-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H19Br2NO3/c24-20-13-18(6-7-22(27)28)14-21(25)23(20)29-15-19-3-1-2-17(12-19)5-4-16-8-10-26-11-9-16/h1-5,8-14H,6-7,15H2,(H,27,28)/b5-4+.
What are the key properties of 3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 517.22 g/mol, XLogP of 6.37, 8 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-[[3-[(E)-2-pyridin-4-ylethenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69232536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).