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1254973-33-5 molecular structure
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2-(4-fluorophenyl)-7,8-dimethoxy-1,4-dihydroquinolin-4-one

ChemBase ID: 63642
Molecular Formular: C17H14FNO3
Molecular Mass: 299.2963632
Monoisotopic Mass: 299.09577153
SMILES and InChIs

SMILES:
[nH]1c2c(c(OC)ccc2c(=O)cc1c1ccc(F)cc1)OC
Canonical SMILES:
COc1c(OC)ccc2c1[nH]c(cc2=O)c1ccc(cc1)F
InChI:
InChI=1S/C17H14FNO3/c1-21-15-8-7-12-14(20)9-13(19-16(12)17(15)22-2)10-3-5-11(18)6-4-10/h3-9H,1-2H3,(H,19,20)
InChIKey:
LTKNZGFVIZREDJ-UHFFFAOYSA-N

Cite this record

CBID:63642 http://www.chembase.cn/molecule-63642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-fluorophenyl)-7,8-dimethoxy-1,4-dihydroquinolin-4-one
IUPAC Traditional name
2-(4-fluorophenyl)-7,8-dimethoxy-1H-quinolin-4-one
Synonyms
2-(4-Fluorophenyl)-7,8-dimethoxyquinolin-4(1H)-one
CAS Number
1254973-33-5
MDL Number
MFCD19443954
PubChem SID
162029381
PubChem CID
49850774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 49850774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.964425  H Acceptors
H Donor LogD (pH = 5.5) 3.0751798 
LogD (pH = 7.4) 3.0740705  Log P 3.075194 
Molar Refractivity 83.8446 cm3 Polarizability 30.445065 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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