3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid

C21H17BrO3 — CID 133245412

IUPAC3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17BrO3/c22-18-8-4-5-15(13-18)14-20(21(23)24)25-19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-13,20H,14H2,(H,23,24)
InChIKeyAXQLQRXXEUTKCH-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.19
Rot. Bonds6

About 3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid

3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid (PubChem CID 133245412) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid
PubChem CID133245412
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17BrO3/c22-18-8-4-5-15(13-18)14-20(21(23)24)25-19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-13,20H,14H2,(H,23,24)
InChIKeyAXQLQRXXEUTKCH-UHFFFAOYSA-N
XLogP5.19
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 ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(3-bromophenyl)-2-phenoxypropanoic acid
CID 100534593
(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100525101
2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid
CID 71544681
3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
CID 133245426
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411
3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid
CID 133245408
(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100527919
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
(2S)-3-(3-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100525262
(2R)-3-(2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100524579

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid (CID 133245412) is 3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid is O=C(O)C(Cc1cccc(Br)c1)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid?
The InChIKey is AXQLQRXXEUTKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c22-18-8-4-5-15(13-18)14-20(21(23)24)25-19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-13,20H,14H2,(H,23,24).
What are the key properties of 3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid?
3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid has a molecular weight of 397.27 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid is sourced from PubChem (CID 133245412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).