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56073-07-5 molecular structure
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2-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-chromen-4-one

ChemBase ID: 127017
Molecular Formular: C31H24O3
Molecular Mass: 444.52046
Monoisotopic Mass: 444.17254463
SMILES and InChIs

SMILES:
C1C(Cc2ccccc2C1c1c(oc2ccccc2c1=O)O)c1ccc(cc1)c1ccccc1
Canonical SMILES:
Oc1oc2ccccc2c(=O)c1C1CC(Cc2c1cccc2)c1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,33H,18-19H2
InChIKey:
NZOWVZVFSVRNOR-UHFFFAOYSA-N

Cite this record

CBID:127017 http://www.chembase.cn/molecule-127017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-chromen-4-one
IUPAC Traditional name
difenacoum
Synonyms
Diphenacoum
Difenacoum
CAS Number
56073-07-5
PubChem SID
162221340
PubChem CID
41735
54676884
KEGG ID
C16807
Wikipedia Title
Difenacoum

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.194762  H Acceptors
H Donor LogD (pH = 5.5) 7.627841 
LogD (pH = 7.4) 7.564125  Log P 7.628717 
Molar Refractivity 143.7881 cm3 Polarizability 52.93639 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
211.0 – 215.0 °C (98.7% wlw) expand Show data source
Density
1.27 (98.7% w/w) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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