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21332-56-9 molecular structure
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4-(4-tert-butylbenzoyl)benzene-1,3-diol

ChemBase ID: 86112
Molecular Formular: C17H18O3
Molecular Mass: 270.32302
Monoisotopic Mass: 270.12559444
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1)O)O)c1ccc(cc1)C(C)(C)C
Canonical SMILES:
Oc1ccc(c(c1)O)C(=O)c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C17H18O3/c1-17(2,3)12-6-4-11(5-7-12)16(20)14-9-8-13(18)10-15(14)19/h4-10,18-19H,1-3H3
InChIKey:
VVEFXKUGUXUOSZ-UHFFFAOYSA-N

Cite this record

CBID:86112 http://www.chembase.cn/molecule-86112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-tert-butylbenzoyl)benzene-1,3-diol
IUPAC Traditional name
4-(4-tert-butylbenzoyl)benzene-1,3-diol
Synonyms
[4-(tert-butyl)phenyl](2,4-dihydroxyphenyl)methanone
CAS Number
21332-56-9
MDL Number
MFCD00174273
PubChem SID
162073228
PubChem CID
611591

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29231 external link Add to cart Please log in.
Data Source Data ID
PubChem 611591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.749199  H Acceptors
H Donor LogD (pH = 5.5) 5.018101 
LogD (pH = 7.4) 4.858371  Log P 5.0205245 
Molar Refractivity 79.2612 cm3 Polarizability 30.47413 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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