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162104769 molecular structure
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2-[(5-chloro-2-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-1,3-dione

ChemBase ID: 90373
Molecular Formular: C16H9ClO3
Molecular Mass: 284.69386
Monoisotopic Mass: 284.02402183
SMILES and InChIs

SMILES:
O=C1c2c(cccc2)C(=O)/C/1=C\c1c(ccc(c1)Cl)O
Canonical SMILES:
Clc1ccc(c(c1)/C=C/1\C(=O)c2c(C1=O)cccc2)O
InChI:
InChI=1S/C16H9ClO3/c17-10-5-6-14(18)9(7-10)8-13-15(19)11-3-1-2-4-12(11)16(13)20/h1-8,18H
InChIKey:
KYYQWLXVJPSHSN-UHFFFAOYSA-N

Cite this record

CBID:90373 http://www.chembase.cn/molecule-90373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(5-chloro-2-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-1,3-dione
IUPAC Traditional name
2-[(5-chloro-2-hydroxyphenyl)methylidene]indene-1,3-dione
Synonyms
2-[5-Chloro-2-hydroxyphenyl)methylene]-1H-indene-1,3(2H)-dione
2-(5-Chloro-2-hydroxybenzylidene)-1H-indene-1,3(2H)-dione
PubChem SID
162104769
PubChem CID
4658105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 4658105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.785599  H Acceptors
H Donor LogD (pH = 5.5) 3.556811 
LogD (pH = 7.4) 3.410494  Log P 3.559041 
Molar Refractivity 77.4961 cm3 Polarizability 28.963678 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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