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

C17H17BrO2 — CID 79441100

IUPAC2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid
SMILESCCc1ccc(CC(C(=O)O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrO2/c1-2-12-6-8-13(9-7-12)10-16(17(19)20)14-4-3-5-15(18)11-14/h3-9,11,16H,2,10H2,1H3,(H,19,20)
InChIKeyLXFSHMTWMLXRIJ-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.42
Rot. Bonds5

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

2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid (PubChem CID 79441100) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid
PubChem CID79441100
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid
SMILESCCc1ccc(CC(C(=O)O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrO2/c1-2-12-6-8-13(9-7-12)10-16(17(19)20)14-4-3-5-15(18)11-14/h3-9,11,16H,2,10H2,1H3,(H,19,20)
InChIKeyLXFSHMTWMLXRIJ-UHFFFAOYSA-N
XLogP4.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
CID 67211572
3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
CID 11473183
3-(4-ethylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 83953183
2-(3-bromophenyl)-3-(2,6-difluorophenyl)propanoic acid
CID 114930828
2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
CID 79431382
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
3-(4-ethylphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83953187
2-(3-bromophenyl)-4-hydroxybutanoic acid
CID 79440872
2-(4-ethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 82093362
2-(3-bromophenyl)pentanedioic acid
CID 82160246
2-(3-hydroxyphenyl)-3-(4-methylphenyl)propanoic acid
CID 83955052
3-(3-bromophenyl)-2-(2-methyl-4-pyridinyl)propanoic acid
CID 113482995

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid?
The IUPAC name of 2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid (CID 79441100) is 2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid is CCc1ccc(CC(C(=O)O)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid?
The InChIKey is LXFSHMTWMLXRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-2-12-6-8-13(9-7-12)10-16(17(19)20)14-4-3-5-15(18)11-14/h3-9,11,16H,2,10H2,1H3,(H,19,20).
What are the key properties of 2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid?
2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid has a molecular weight of 333.23 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid is sourced from PubChem (CID 79441100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).