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15485-76-4 molecular structure
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ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

ChemBase ID: 137752
Molecular Formular: C19H16O7
Molecular Mass: 356.32614
Monoisotopic Mass: 356.08960285
SMILES and InChIs

SMILES:
CCOC(=O)c1c(c(=O)c2c(cc(cc2o1)O)O)c1ccc(cc1)OC
Canonical SMILES:
CCOC(=O)c1oc2cc(O)cc(c2c(=O)c1c1ccc(cc1)OC)O
InChI:
InChI=1S/C19H16O7/c1-3-25-19(23)18-15(10-4-6-12(24-2)7-5-10)17(22)16-13(21)8-11(20)9-14(16)26-18/h4-9,20-21H,3H2,1-2H3
InChIKey:
WIXLQXLEPYJDRJ-UHFFFAOYSA-N

Cite this record

CBID:137752 http://www.chembase.cn/molecule-137752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate
IUPAC Traditional name
ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
Synonyms
Ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxo-4H-benzo[b]pyran-2-carboxylate
2-Carbethoxy-5,7-dihydroxy-4′-methoxyisoflavone
2-乙氧羰基-5,7-二羟基-4′-甲氧基异黄酮
CAS Number
15485-76-4
EC Number
239-511-0
MDL Number
MFCD00006837
PubChem SID
162232013
24892604
PubChem CID
5380187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5380187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5593557  H Acceptors
H Donor LogD (pH = 5.5) 3.5503774 
LogD (pH = 7.4) 2.7030947  Log P 3.5864284 
Molar Refractivity 92.9882 cm3 Polarizability 35.34447 Å3
Polar Surface Area 102.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
190-193 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C19H16O7 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C3308 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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