3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid

C17H18O3 — CID 39369403

IUPAC3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid
SMILESCc1ccc(-c2ccc(OCCC(=O)O)cc2)cc1C
InChIInChI=1S/C17H18O3/c1-12-3-4-15(11-13(12)2)14-5-7-16(8-6-14)20-10-9-17(18)19/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyWHYTYQVMWWMQLK-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.82
Rot. Bonds5

About 3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid

3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid (PubChem CID 39369403) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid
PubChem CID39369403
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid
SMILESCc1ccc(-c2ccc(OCCC(=O)O)cc2)cc1C
InChIInChI=1S/C17H18O3/c1-12-3-4-15(11-13(12)2)14-5-7-16(8-6-14)20-10-9-17(18)19/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyWHYTYQVMWWMQLK-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3,4-dimethylphenyl)phenoxy]ethanol
CID 82117712
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
3-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]propanoic acid
CID 83967585
3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
CID 144562870
2-[4-(3,5-dimethylphenyl)phenoxy]acetic acid
CID 66680223
2-[4-(2-carboxyethoxy)phenoxy]propanoic acid
CID 69292978
2-[4-[4-[4-(2-hydroxyethoxy)-3-methylphenyl]phenyl]phenoxy]ethanol
CID 67511777
9-(4-phenylphenoxy)nonanoic acid
CID 66874790

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid?
The IUPAC name of 3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid (CID 39369403) is 3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid?
The canonical SMILES for 3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid is Cc1ccc(-c2ccc(OCCC(=O)O)cc2)cc1C.
What is the InChIKey of 3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid?
The InChIKey is WHYTYQVMWWMQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-3-4-15(11-13(12)2)14-5-7-16(8-6-14)20-10-9-17(18)19/h3-8,11H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid?
3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid is sourced from PubChem (CID 39369403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).