(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid

C17H18O4 — CID 100525673

IUPAC(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
SMILESCOc1ccc(O[C@@H](Cc2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C17H18O4/c1-12-3-5-13(6-4-12)11-16(17(18)19)21-15-9-7-14(20-2)8-10-15/h3-10,16H,11H2,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyFOXDROJRSULZSQ-INIZCTEOSA-N
MW286.33 g/mol
LogP3.08
Rot. Bonds6

About (2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid

(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid (PubChem CID 100525673) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
PubChem CID100525673
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
SMILESCOc1ccc(O[C@@H](Cc2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C17H18O4/c1-12-3-5-13(6-4-12)11-16(17(18)19)21-15-9-7-14(20-2)8-10-15/h3-10,16H,11H2,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyFOXDROJRSULZSQ-INIZCTEOSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100528002
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411
(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100533934
5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid
CID 19878798
(2R)-2-(3-methoxyphenoxy)-3-phenylpropanoic acid
CID 100524279
2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid
CID 71544681
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100527186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid (CID 100525673) is (2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid is COc1ccc(O[C@@H](Cc2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid?
The InChIKey is FOXDROJRSULZSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18O4/c1-12-3-5-13(6-4-12)11-16(17(18)19)21-15-9-7-14(20-2)8-10-15/h3-10,16H,11H2,1-2H3,(H,18,19)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid?
(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 100525673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).