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927689-68-7 molecular structure
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[(4R,5R)-5-(4-iodophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol

ChemBase ID: 797130
Molecular Formular: C16H14INO2
Molecular Mass: 379.19233
Monoisotopic Mass: 379.00692669
SMILES and InChIs

SMILES:
C(O)[C@H]1N=C(O[C@@H]1c1ccc(cc1)I)c1ccccc1
Canonical SMILES:
OC[C@H]1N=C(O[C@@H]1c1ccc(cc1)I)c1ccccc1
InChI:
InChI=1S/C16H14INO2/c17-13-8-6-11(7-9-13)15-14(10-19)18-16(20-15)12-4-2-1-3-5-12/h1-9,14-15,19H,10H2/t14-,15-/m1/s1
InChIKey:
ZCFMVNLKICQFTI-HUUCEWRRSA-N

Cite this record

CBID:797130 http://www.chembase.cn/molecule-797130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4R,5R)-5-(4-iodophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
IUPAC Traditional name
[(4R,5R)-5-(4-iodophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
Synonyms
((4R,5R)-5-(4-Iodophenyl)-2-phenyl-4,5-dihydrooxazol-4-yl)Methanol
CAS Number
927689-68-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5893 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5893 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.714432  H Acceptors
H Donor LogD (pH = 5.5) 3.891202 
LogD (pH = 7.4) 3.891317  Log P 3.8913186 
Molar Refractivity 86.9448 cm3 Polarizability 33.624752 Å3
Polar Surface Area 41.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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