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MFCD08445232 molecular structure
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(2E)-3-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid

ChemBase ID: 280037
Molecular Formular: C17H17NO4
Molecular Mass: 299.32118
Monoisotopic Mass: 299.11575803
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1cc(c(OCc2ccncc2)cc1)OCC)O
Canonical SMILES:
CCOc1cc(/C=C/C(=O)O)ccc1OCc1ccncc1
InChI:
InChI=1S/C17H17NO4/c1-2-21-16-11-13(4-6-17(19)20)3-5-15(16)22-12-14-7-9-18-10-8-14/h3-11H,2,12H2,1H3,(H,19,20)/b6-4+
InChIKey:
SXJFSHBDTRILOR-GQCTYLIASA-N

Cite this record

CBID:280037 http://www.chembase.cn/molecule-280037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
IUPAC Traditional name
(2E)-3-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
Synonyms
(2E)-3-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]acrylic acid
MDL Number
MFCD08445232
PubChem SID
180665568
PubChem CID
16228638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87074 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228638 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8167472  H Acceptors
H Donor LogD (pH = 5.5) 1.1828631 
LogD (pH = 7.4) -0.4062539  Log P 1.7226619 
Molar Refractivity 83.1906 cm3 Polarizability 31.764685 Å3
Polar Surface Area 68.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.697 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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