(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid

C17H18O3 — CID 11149906

IUPAC(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
SMILESCCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
InChIKeyCJMVTSLLWMPEKQ-INIZCTEOSA-N
MW270.33 g/mol
LogP3.32
Rot. Bonds6

About (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid

(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid (PubChem CID 11149906) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
PubChem CID11149906
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
SMILESCCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
InChIKeyCJMVTSLLWMPEKQ-INIZCTEOSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid (CID 11149906) is (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid is CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid?
The InChIKey is CJMVTSLLWMPEKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid?
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid is sourced from PubChem (CID 11149906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).