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347331-41-3 molecular structure
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1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 228989
Molecular Formular: C15H17NO2
Molecular Mass: 243.30098
Monoisotopic Mass: 243.12592879
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1ccc(cc1)OCC
Canonical SMILES:
CCOc1ccc(cc1)n1c(C)cc(c1C)C=O
InChI:
InChI=1S/C15H17NO2/c1-4-18-15-7-5-14(6-8-15)16-11(2)9-13(10-17)12(16)3/h5-10H,4H2,1-3H3
InChIKey:
QVRRKDGIJPPJKP-UHFFFAOYSA-N

Cite this record

CBID:228989 http://www.chembase.cn/molecule-228989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
Synonyms
1-(4-Ethoxy-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CAS Number
347331-41-3
MDL Number
MFCD02213020
PubChem SID
164284899
PubChem CID
877919

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01061 external link Add to cart Please log in.
Data Source Data ID
PubChem 877919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3561  LogD (pH = 7.4) 2.3561 
Log P 2.3561  Molar Refractivity 83.9056 cm3
Polarizability 28.100836 Å3 Polar Surface Area 31.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.217 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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