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70757-66-3 molecular structure
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2-[4-(2-phenylpropan-2-yl)phenoxy]propanoic acid

ChemBase ID: 25681
Molecular Formular: C18H20O3
Molecular Mass: 284.3496
Monoisotopic Mass: 284.1412445
SMILES and InChIs

SMILES:
C(c1ccc(OC(C(=O)O)C)cc1)(c1ccccc1)(C)C
Canonical SMILES:
CC(C(=O)O)Oc1ccc(cc1)C(c1ccccc1)(C)C
InChI:
InChI=1S/C18H20O3/c1-13(17(19)20)21-16-11-9-15(10-12-16)18(2,3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,19,20)
InChIKey:
KXNUIPJWPYXKIL-UHFFFAOYSA-N

Cite this record

CBID:25681 http://www.chembase.cn/molecule-25681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2-phenylpropan-2-yl)phenoxy]propanoic acid
IUPAC Traditional name
2-[4-(2-phenylpropan-2-yl)phenoxy]propanoic acid
Synonyms
2-[4-(1-methyl-1-phenylethyl)phenoxy]propanoic acid
2-[4-(1-Methyl-1-phenylethyl)phenoxy]-propanoic acid
CAS Number
70757-66-3
MDL Number
MFCD03422228
PubChem SID
160988988
PubChem CID
351902

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 351902 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8523505  H Acceptors
H Donor LogD (pH = 5.5) 2.88953 
LogD (pH = 7.4) 1.303626  Log P 4.5411825 
Molar Refractivity 92.355 cm3 Polarizability 32.077423 Å3
Polar Surface Area 46.53 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
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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