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314742-23-9 molecular structure
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2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

ChemBase ID: 59759
Molecular Formular: C14H14O5
Molecular Mass: 262.25796
Monoisotopic Mass: 262.08412355
SMILES and InChIs

SMILES:
c12oc(=O)cc(c1ccc(c2)OC(C(=O)O)C)CC
Canonical SMILES:
CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)O)C
InChI:
InChI=1S/C14H14O5/c1-3-9-6-13(15)19-12-7-10(4-5-11(9)12)18-8(2)14(16)17/h4-8H,3H2,1-2H3,(H,16,17)
InChIKey:
VBUUPJHPJVEUIA-UHFFFAOYSA-N

Cite this record

CBID:59759 http://www.chembase.cn/molecule-59759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
IUPAC Traditional name
2-[(4-ethyl-2-oxochromen-7-yl)oxy]propanoic acid
Synonyms
2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
2-[(4-Ethyl-2-oxo-2H-chromen-7-yl)oxy]-propanoic acid
2-((4-ethyl-2-oxo-2H-chromen-7-yl)oxy)propanoic acid
CAS Number
314742-23-9
MDL Number
MFCD02080203
PubChem SID
162064522
PubChem CID
3853642

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1749127  H Acceptors
H Donor LogD (pH = 5.5) 0.11557573 
LogD (pH = 7.4) -1.0333529  Log P 2.4163992 
Molar Refractivity 67.4733 cm3 Polarizability 26.139683 Å3
Polar Surface Area 72.83 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
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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