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332052-52-5 molecular structure
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3-(furan-2-ylformamido)-3-(4-methoxyphenyl)propanoic acid

ChemBase ID: 10876
Molecular Formular: C15H15NO5
Molecular Mass: 289.2833
Monoisotopic Mass: 289.09502259
SMILES and InChIs

SMILES:
C(=O)(NC(CC(=O)O)c1ccc(cc1)OC)c1occc1
Canonical SMILES:
COc1ccc(cc1)C(NC(=O)c1ccco1)CC(=O)O
InChI:
InChI=1S/C15H15NO5/c1-20-11-6-4-10(5-7-11)12(9-14(17)18)16-15(19)13-3-2-8-21-13/h2-8,12H,9H2,1H3,(H,16,19)(H,17,18)
InChIKey:
YVOZBHZIECSAFS-UHFFFAOYSA-N

Cite this record

CBID:10876 http://www.chembase.cn/molecule-10876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(furan-2-ylformamido)-3-(4-methoxyphenyl)propanoic acid
IUPAC Traditional name
3-(furan-2-ylformamido)-3-(4-methoxyphenyl)propanoic acid
Synonyms
3-[(Furan-2-carbonyl)-amino]-3-(4-methoxy-phenyl)-propionic acid
CAS Number
332052-52-5
MDL Number
MFCD01366662
PubChem SID
160974183
PubChem CID
3120999

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3120999 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.206819  H Acceptors
H Donor LogD (pH = 5.5) 0.13713992 
LogD (pH = 7.4) -1.5794313  Log P 1.4493738 
Molar Refractivity 73.954 cm3 Polarizability 28.256393 Å3
Polar Surface Area 88.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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