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95233-18-4 molecular structure
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2-hydroxy-3-[(1r,4r*)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione

ChemBase ID: 798665
Molecular Formular: C22H19ClO3
Molecular Mass: 366.83746
Monoisotopic Mass: 366.10227215
SMILES and InChIs

SMILES:
c1cc2c(cc1)C(=O)C(=C(C2=O)[C@@H]1CC[C@H](CC1)c1ccc(cc1)Cl)O
Canonical SMILES:
Clc1ccc(cc1)[C@@H]1CC[C@H](CC1)C1=C(O)C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
InChIKey:
KUCQYCKVKVOKAY-CTYIDZIISA-N

Cite this record

CBID:798665 http://www.chembase.cn/molecule-798665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3-[(1r,4r*)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione
IUPAC Traditional name
2-hydroxy-3-[(1r,4r*)-4-(4-chlorophenyl)cyclohexyl]naphthalene-1,4-dione
Synonyms
2-(trans-4-(4-chlorophenyl)cyclohexyl)-3-hydroxy-1,4-Naphthalenedione
CAS Number
95233-18-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11936 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11936 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.733868  H Acceptors
H Donor LogD (pH = 5.5) 4.7980695 
LogD (pH = 7.4) 3.3281546  Log P 4.9976463 
Molar Refractivity 103.1065 cm3 Polarizability 39.141586 Å3
Polar Surface Area 54.37 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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