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565174-23-4 molecular structure
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(2E)-3-[4-(benzyloxy)-3-ethoxyphenyl]prop-2-enoic acid

ChemBase ID: 231920
Molecular Formular: C18H18O4
Molecular Mass: 298.33312
Monoisotopic Mass: 298.12050906
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1cc(c(OCc2ccccc2)cc1)OCC)O
Canonical SMILES:
CCOc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1
InChI:
InChI=1S/C18H18O4/c1-2-21-17-12-14(9-11-18(19)20)8-10-16(17)22-13-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,19,20)/b11-9+
InChIKey:
ZRGFXHPPBGPRIU-PKNBQFBNSA-N

Cite this record

CBID:231920 http://www.chembase.cn/molecule-231920.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[4-(benzyloxy)-3-ethoxyphenyl]prop-2-enoic acid
IUPAC Traditional name
(2E)-3-[4-(benzyloxy)-3-ethoxyphenyl]prop-2-enoic acid
Synonyms
3-(4-Benzyloxy-3-ethoxy-phenyl)-acrylic acid
(2E)-3-[4-(benzyloxy)-3-ethoxyphenyl]acrylic acid
CAS Number
565174-23-4
MDL Number
MFCD02256214
PubChem SID
164287830
PubChem CID
2064018

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2064018 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.874979  H Acceptors
H Donor LogD (pH = 5.5) 2.2722042 
LogD (pH = 7.4) 0.6756866  Log P 3.9020247 
Molar Refractivity 85.3475 cm3 Polarizability 32.658257 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.194 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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