3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid

C17H18O3 — CID 39369428

IUPAC3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid
SMILESCc1ccc(C)c(-c2cccc(OCCC(=O)O)c2)c1
InChIInChI=1S/C17H18O3/c1-12-6-7-13(2)16(10-12)14-4-3-5-15(11-14)20-9-8-17(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)
InChIKeyRGRWVBBXXVDCJS-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.82
Rot. Bonds5

About 3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid

3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid (PubChem CID 39369428) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid
PubChem CID39369428
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid
SMILESCc1ccc(C)c(-c2cccc(OCCC(=O)O)c2)c1
InChIInChI=1S/C17H18O3/c1-12-6-7-13(2)16(10-12)14-4-3-5-15(11-14)20-9-8-17(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)
InChIKeyRGRWVBBXXVDCJS-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

3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 82120152
2-(3-methoxyphenyl)-1,4-dimethylbenzene
CID 66641424
2-[3-(2-methylphenyl)phenoxy]acetic acid
CID 39346407
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
3-[3-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]phenoxy]propanoic acid
CID 166242302
1-[3-(3-ethoxyphenyl)-4-methylphenyl]ethanone
CID 148749091
3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid
CID 39369403
CID 131885829
CID 131885829
3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180534
2-[4-methyl-2-[3-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 172650218
methyl 2-[3-(2-hydroxy-5-methylphenyl)phenoxy]acetate
CID 10659778

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid?
The IUPAC name of 3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid (CID 39369428) is 3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid?
The canonical SMILES for 3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid is Cc1ccc(C)c(-c2cccc(OCCC(=O)O)c2)c1.
What is the InChIKey of 3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid?
The InChIKey is RGRWVBBXXVDCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-6-7-13(2)16(10-12)14-4-3-5-15(11-14)20-9-8-17(18)19/h3-7,10-11H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid?
3-[3-(2,5-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-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid is sourced from PubChem (CID 39369428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).