Home > Compound List > Compound details
162254846 molecular structure
click picture or here to close

(2E,4Z)-4-(methoxycarbonyl)-5-[(2H5)phenylamino]penta-2,4-dienoic acid

ChemBase ID: 160711
Molecular Formular: C13H13NO4
Molecular Mass: 247.24662
Monoisotopic Mass: 247.0844579
SMILES and InChIs

SMILES:
C(=C\C(=C\Nc1ccccc1)\C(=O)OC)/C(=O)O
Canonical SMILES:
COC(=O)/C(=C\Nc1ccccc1)/C=C/C(=O)O
InChI:
InChI=1S/C13H13NO4/c1-18-13(17)10(7-8-12(15)16)9-14-11-5-3-2-4-6-11/h2-9,14H,1H3,(H,15,16)/b8-7+,10-9-
InChIKey:
FJKGPQZCFBLFIG-GOJKSUSPSA-N

Cite this record

CBID:160711 http://www.chembase.cn/molecule-160711.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,4Z)-4-(methoxycarbonyl)-5-[(2H5)phenylamino]penta-2,4-dienoic acid
IUPAC Traditional name
(2E,4Z)-4-(methoxycarbonyl)-5-[(2H5)phenylamino]penta-2,4-dienoic acid
Synonyms
4-[(Phenylamino)methylene]-2-pentenedioic Acid 5-Methyl Ester
4-Anilinomethylenepentenedioic Acid-d5 5-Methyl Ester
PubChem SID
162254846
PubChem CID
46780457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A663752 external link Add to cart
PubChem 46780457 external link
Data Source Data ID Price
TRC
A663752 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.47833  H Acceptors
H Donor LogD (pH = 5.5) 0.6585353 
LogD (pH = 7.4) -1.1080943  Log P 1.7183336 
Molar Refractivity 68.3465 cm3 Polarizability 25.195377 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle