3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid

C22H18Br2O3 — CID 69230595

IUPAC3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2ccccc2-c2ccccc2)c(Br)c1
InChIInChI=1S/C22H18Br2O3/c23-19-12-15(10-11-21(25)26)13-20(24)22(19)27-14-17-8-4-5-9-18(17)16-6-2-1-3-7-16/h1-9,12-13H,10-11,14H2,(H,25,26)
InChIKeyNPJHEPDMMOZIJD-UHFFFAOYSA-N
MW490.19 g/mol
LogP6.47
Rot. Bonds7

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

3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid (PubChem CID 69230595) has the molecular formula C22H18Br2O3 and a molecular weight of 490.19 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid
PubChem CID69230595
Molecular FormulaC22H18Br2O3
Molecular Weight490.19 g/mol
Exact Mass487.96
IUPAC Name3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2ccccc2-c2ccccc2)c(Br)c1
InChIInChI=1S/C22H18Br2O3/c23-19-12-15(10-11-21(25)26)13-20(24)22(19)27-14-17-8-4-5-9-18(17)16-6-2-1-3-7-16/h1-9,12-13H,10-11,14H2,(H,25,26)
InChIKeyNPJHEPDMMOZIJD-UHFFFAOYSA-N
XLogP6.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.19
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
3-[3,5-dibromo-4-[[2-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]propanoic acid
CID 69231309
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366
3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
CID 10225830
3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
CID 10299000
3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid
CID 157422090
3-[3,5-dibromo-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 157285923
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69013375
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739433

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid (CID 69230595) is 3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCc2ccccc2-c2ccccc2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is NPJHEPDMMOZIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2O3/c23-19-12-15(10-11-21(25)26)13-20(24)22(19)27-14-17-8-4-5-9-18(17)16-6-2-1-3-7-16/h1-9,12-13H,10-11,14H2,(H,25,26).
What are the key properties of 3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 490.19 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69230595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).