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13004-42-7 molecular structure
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7-hydroxy-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one

ChemBase ID: 61311
Molecular Formular: C17H14O4
Molecular Mass: 282.29066
Monoisotopic Mass: 282.08920893
SMILES and InChIs

SMILES:
c1(c(=O)c2c(oc1C)cc(cc2)O)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)O
InChI:
InChI=1S/C17H14O4/c1-10-16(11-3-6-13(20-2)7-4-11)17(19)14-8-5-12(18)9-15(14)21-10/h3-9,18H,1-2H3
InChIKey:
LEVXOZABOPNCSR-UHFFFAOYSA-N

Cite this record

CBID:61311 http://www.chembase.cn/molecule-61311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one
IUPAC Traditional name
7-hydroxy-3-(4-methoxyphenyl)-2-methylchromen-4-one
Synonyms
7-Hydroxy-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one
CAS Number
13004-42-7
MDL Number
MFCD01995502
PubChem SID
162027052
PubChem CID
5400231

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.469747  H Acceptors
H Donor LogD (pH = 5.5) 3.0344968 
LogD (pH = 7.4) 2.1249416  Log P 3.0784044 
Molar Refractivity 80.0034 cm3 Polarizability 30.227749 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
282 - 284°C expand Show data source
Hydrophobicity(logP)
2.843 expand Show data source
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
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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