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24098-77-9 molecular structure
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3-[5-(4-methoxyphenyl)furan-2-yl]propanoic acid

ChemBase ID: 13114
Molecular Formular: C14H14O4
Molecular Mass: 246.25856
Monoisotopic Mass: 246.08920893
SMILES and InChIs

SMILES:
c1cc(oc1c1ccc(cc1)OC)CCC(=O)O
Canonical SMILES:
COc1ccc(cc1)c1ccc(o1)CCC(=O)O
InChI:
InChI=1S/C14H14O4/c1-17-11-4-2-10(3-5-11)13-8-6-12(18-13)7-9-14(15)16/h2-6,8H,7,9H2,1H3,(H,15,16)
InChIKey:
ZKWNOAWLDSIWEE-UHFFFAOYSA-N

Cite this record

CBID:13114 http://www.chembase.cn/molecule-13114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5-(4-methoxyphenyl)furan-2-yl]propanoic acid
IUPAC Traditional name
3-[5-(4-methoxyphenyl)furan-2-yl]propanoic acid
Synonyms
3-[5-(4-Methoxy-phenyl)-furan-2-yl]-propionic acid
3-[5-(4-methoxyphenyl)-2-furyl]propanoic acid
CAS Number
24098-77-9
MDL Number
MFCD02257798
PubChem SID
160976421
PubChem CID
798765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 798765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.591247  H Acceptors
H Donor LogD (pH = 5.5) 1.411216 
LogD (pH = 7.4) -0.364338  Log P 2.3694572 
Molar Refractivity 65.9884 cm3 Polarizability 26.688833 Å3
Polar Surface Area 59.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142 - 144°C expand Show data source
Hydrophobicity(logP)
3.096 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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