3-(3-bromophenyl)-2-phenylmethoxypropanoic acid

C16H15BrO3 — CID 133245426

IUPAC3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)OCc1ccccc1
InChIInChI=1S/C16H15BrO3/c17-14-8-4-7-13(9-14)10-15(16(18)19)20-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,18,19)
InChIKeyCEEPHJOPGWUGHW-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.66
Rot. Bonds6

About 3-(3-bromophenyl)-2-phenylmethoxypropanoic acid

3-(3-bromophenyl)-2-phenylmethoxypropanoic acid (PubChem CID 133245426) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
PubChem CID133245426
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)OCc1ccccc1
InChIInChI=1S/C16H15BrO3/c17-14-8-4-7-13(9-14)10-15(16(18)19)20-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,18,19)
InChIKeyCEEPHJOPGWUGHW-UHFFFAOYSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(3-bromophenyl)-2-phenoxypropanoic acid
CID 100534593
3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133245412
3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid
CID 133245408
2-[(3-bromophenyl)methoxy]-2-phenylacetic acid
CID 82827786
2-[(3-bromophenyl)methoxy]propanoic acid
CID 82828681
(2S)-2-[(3-bromophenyl)methoxy]propanoic acid
CID 104875834
4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid
CID 70345902
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
2-phenylmethoxybutanoic acid
CID 11816388
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
(2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid
CID 100527106
benzyl (2S)-3-phenyl-2-phenylmethoxypropanoate;(2S)-3-phenyl-2-phenylmethoxypropanoic acid;(2S)-3-phenylpropane-1,1,2-triol
CID 159690571

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-phenylmethoxypropanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-phenylmethoxypropanoic acid (CID 133245426) is 3-(3-bromophenyl)-2-phenylmethoxypropanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-phenylmethoxypropanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-phenylmethoxypropanoic acid is O=C(O)C(Cc1cccc(Br)c1)OCc1ccccc1.
What is the InChIKey of 3-(3-bromophenyl)-2-phenylmethoxypropanoic acid?
The InChIKey is CEEPHJOPGWUGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c17-14-8-4-7-13(9-14)10-15(16(18)19)20-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,18,19).
What are the key properties of 3-(3-bromophenyl)-2-phenylmethoxypropanoic acid?
3-(3-bromophenyl)-2-phenylmethoxypropanoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.66, 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-phenylmethoxypropanoic acid is sourced from PubChem (CID 133245426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).