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MFCD08445238 molecular structure
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1-[4-(benzyloxy)phenyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

ChemBase ID: 280039
Molecular Formular: C20H19NO3
Molecular Mass: 321.36976
Monoisotopic Mass: 321.13649347
SMILES and InChIs

SMILES:
c1(c(n(c(c1)C)c1ccc(OCc2ccccc2)cc1)C)C(=O)O
Canonical SMILES:
OC(=O)c1cc(n(c1C)c1ccc(cc1)OCc1ccccc1)C
InChI:
InChI=1S/C20H19NO3/c1-14-12-19(20(22)23)15(2)21(14)17-8-10-18(11-9-17)24-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,23)
InChIKey:
VVBAOUFPPUYTDI-UHFFFAOYSA-N

Cite this record

CBID:280039 http://www.chembase.cn/molecule-280039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(benzyloxy)phenyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
IUPAC Traditional name
1-[4-(benzyloxy)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
Synonyms
1-[4-(benzyloxy)phenyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
MDL Number
MFCD08445238
PubChem SID
180665570
PubChem CID
16228643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87076 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3852408  H Acceptors
H Donor LogD (pH = 5.5) 1.5241526 
LogD (pH = 7.4) 0.11500982  Log P 3.6306 
Molar Refractivity 104.4418 cm3 Polarizability 36.276043 Å3
Polar Surface Area 51.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
5.683 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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