3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid

C22H18BrFO3 — CID 90017804

IUPAC3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2c(F)cccc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrFO3/c23-17-9-7-16(8-10-17)19-2-1-3-21(24)20(19)14-27-18-11-4-15(5-12-18)6-13-22(25)26/h1-5,7-12H,6,13-14H2,(H,25,26)
InChIKeyVRVBASWXDGTUEK-UHFFFAOYSA-N
MW429.29 g/mol
LogP5.85
Rot. Bonds7

About 3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid

3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid (PubChem CID 90017804) has the molecular formula C22H18BrFO3 and a molecular weight of 429.29 g/mol. Its IUPAC name is 3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid
PubChem CID90017804
Molecular FormulaC22H18BrFO3
Molecular Weight429.29 g/mol
Exact Mass428.04
IUPAC Name3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2c(F)cccc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrFO3/c23-17-9-7-16(8-10-17)19-2-1-3-21(24)20(19)14-27-18-11-4-15(5-12-18)6-13-22(25)26/h1-5,7-12H,6,13-14H2,(H,25,26)
InChIKeyVRVBASWXDGTUEK-UHFFFAOYSA-N
XLogP5.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.29
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 123340790
ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 90018758
4-[4-[(2,6-difluorophenyl)methoxy]phenyl]butan-2-one
CID 103990814
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
2-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanol
CID 106264542
S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate
CID 23570235
3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143106406
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
1-(4-bromophenyl)-2-fluoro-4-phenylmethoxybenzene
CID 54462897
6-[4-(2-fluorophenyl)phenyl]-1-(4-methoxyphenyl)hexan-3-one
CID 161222823
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid (CID 90017804) is 3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2c(F)cccc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid?
The InChIKey is VRVBASWXDGTUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFO3/c23-17-9-7-16(8-10-17)19-2-1-3-21(24)20(19)14-27-18-11-4-15(5-12-18)6-13-22(25)26/h1-5,7-12H,6,13-14H2,(H,25,26).
What are the key properties of 3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid?
3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid has a molecular weight of 429.29 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90017804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).