Home > Compound List > Compound details
162103742 molecular structure
click picture or here to close

3-(2,5-dimethylphenoxymethyl)-4-methoxybenzoic acid

ChemBase ID: 71786
Molecular Formular: C17H18O4
Molecular Mass: 286.32242
Monoisotopic Mass: 286.12050906
SMILES and InChIs

SMILES:
c1cc(c(cc1C(=O)O)COc1c(ccc(c1)C)C)OC
Canonical SMILES:
COc1ccc(cc1COc1cc(C)ccc1C)C(=O)O
InChI:
InChI=1S/C17H18O4/c1-11-4-5-12(2)16(8-11)21-10-14-9-13(17(18)19)6-7-15(14)20-3/h4-9H,10H2,1-3H3,(H,18,19)
InChIKey:
YFAQWQLZXITRAL-UHFFFAOYSA-N

Cite this record

CBID:71786 http://www.chembase.cn/molecule-71786.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,5-dimethylphenoxymethyl)-4-methoxybenzoic acid
IUPAC Traditional name
3-(2,5-dimethylphenoxymethyl)-4-methoxybenzoic acid
Synonyms
3-[(2,5-Dimethylphenoxy)methyl]-4-methoxybenzoic acid
PubChem SID
162103742
PubChem CID
842788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077409 external link Add to cart Please log in.
Data Source Data ID
PubChem 842788 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3122964  H Acceptors
H Donor LogD (pH = 5.5) 2.8537593 
LogD (pH = 7.4) 1.1127955  Log P 4.066802 
Molar Refractivity 80.9356 cm3 Polarizability 30.805412 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle