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30131-16-9 molecular structure
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4-(4-phenylbutoxy)benzoic acid

ChemBase ID: 288096
Molecular Formular: C17H18O3
Molecular Mass: 270.32302
Monoisotopic Mass: 270.12559444
SMILES and InChIs

SMILES:
O=C(O)c1ccc(OCCCCc2ccccc2)cc1
Canonical SMILES:
OC(=O)c1ccc(cc1)OCCCCc1ccccc1
InChI:
InChI=1S/C17H18O3/c18-17(19)15-9-11-16(12-10-15)20-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19)
InChIKey:
XWCWFMQMZZPALR-UHFFFAOYSA-N

Cite this record

CBID:288096 http://www.chembase.cn/molecule-288096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-phenylbutoxy)benzoic acid
IUPAC Traditional name
4-(4-phenylbutoxy)benzoic acid
Synonyms
4-(4-Phenylbutoxy)benzoic acid
CAS Number
30131-16-9
PubChem SID
180673627
PubChem CID
11043825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD16685 Please log in.
Data Source Data ID
PubChem 11043825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3624945  H Acceptors
H Donor LogD (pH = 5.5) 3.2091377 
LogD (pH = 7.4) 1.458801  Log P 4.375429 
Molar Refractivity 78.347 cm3 Polarizability 30.210829 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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