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521-52-8 molecular structure
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methyl 2-(5-hydroxy-3-oxo-4-phenyl-2,3-dihydrofuran-2-ylidene)-2-phenylacetate

ChemBase ID: 130177
Molecular Formular: C19H14O5
Molecular Mass: 322.31146
Monoisotopic Mass: 322.08412355
SMILES and InChIs

SMILES:
COC(=O)/C(=C\1/C(=O)C(=C(O1)O)c1ccccc1)/c1ccccc1
Canonical SMILES:
COC(=O)/C(=C/1\OC(=C(C1=O)c1ccccc1)O)/c1ccccc1
InChI:
InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,22H,1H3
InChIKey:
NLQPTDHMZUGQCX-UHFFFAOYSA-N

Cite this record

CBID:130177 http://www.chembase.cn/molecule-130177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(5-hydroxy-3-oxo-4-phenyl-2,3-dihydrofuran-2-ylidene)-2-phenylacetate
IUPAC Traditional name
methyl 2-(5-hydroxy-3-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate
Synonyms
Vulpinic acid
CAS Number
521-52-8
PubChem SID
162224461
PubChem CID
54699186
3033539
CHEMBL
463212
Wikipedia Title
Vulpinic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.899928  H Acceptors
H Donor LogD (pH = 5.5) 4.0287986 
LogD (pH = 7.4) 3.9112163  Log P 4.030524 
Molar Refractivity 98.1926 cm3 Polarizability 33.877445 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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