3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid

C21H17BrO3 — CID 20984736

IUPAC3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H17BrO3/c22-17-8-12-19(13-9-17)25-18-10-6-15(7-11-18)14-20(21(23)24)16-4-2-1-3-5-16/h1-13,20H,14H2,(H,23,24)
InChIKeyOVXADLVRHXASEV-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.65
Rot. Bonds6

About 3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid

3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid (PubChem CID 20984736) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is 3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid
PubChem CID20984736
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H17BrO3/c22-17-8-12-19(13-9-17)25-18-10-6-15(7-11-18)14-20(21(23)24)16-4-2-1-3-5-16/h1-13,20H,14H2,(H,23,24)
InChIKeyOVXADLVRHXASEV-UHFFFAOYSA-N
XLogP5.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(2-chlorophenoxy)phenyl]-2-phenylpropanoic acid
CID 22684959
3-[4-(4-methoxyphenoxy)phenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20986100
(2S)-2,3-diphenylpropanoic acid
CID 737125
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
3-(4-bromophenyl)-2-(4-fluorophenyl)propanoic acid
CID 79434042
3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid
CID 82160875
3-[4-(2-methylpropoxy)phenyl]-2-phenylpropanoic acid
CID 82160480
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
sodium 3-(4-hydroxyphenyl)-2-phenylpropanoic acid
CID 54612500
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
2-(4-bromophenyl)-1-(4-phenoxyphenyl)ethanone
CID 14256935
4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide
CID 163124302

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid (CID 20984736) is 3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid is O=C(O)C(Cc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid?
The InChIKey is OVXADLVRHXASEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c22-17-8-12-19(13-9-17)25-18-10-6-15(7-11-18)14-20(21(23)24)16-4-2-1-3-5-16/h1-13,20H,14H2,(H,23,24).
What are the key properties of 3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid?
3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid has a molecular weight of 397.27 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 20984736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).