Home > Compound List > Compound details
MFCD06817936 molecular structure
click picture or here to close

5-(4-methoxyphenyl)-1-(3-methoxypropyl)-2-methyl-1H-pyrrole-3-carboxylic acid

ChemBase ID: 35230
Molecular Formular: C17H21NO4
Molecular Mass: 303.35294
Monoisotopic Mass: 303.14705816
SMILES and InChIs

SMILES:
c1(c(n(c(c1)c1ccc(cc1)OC)CCCOC)C)C(=O)O
Canonical SMILES:
COCCCn1c(cc(c1C)C(=O)O)c1ccc(cc1)OC
InChI:
InChI=1S/C17H21NO4/c1-12-15(17(19)20)11-16(18(12)9-4-10-21-2)13-5-7-14(22-3)8-6-13/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)
InChIKey:
DMNKUORASIRBQR-UHFFFAOYSA-N

Cite this record

CBID:35230 http://www.chembase.cn/molecule-35230.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methoxyphenyl)-1-(3-methoxypropyl)-2-methyl-1H-pyrrole-3-carboxylic acid
IUPAC Traditional name
5-(4-methoxyphenyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid
Synonyms
5-(4-Methoxyphenyl)-1-(3-methoxypropyl)-2-methyl-1H-pyrrole-3-carboxylic acid
MDL Number
MFCD06817936
PubChem SID
160998537
PubChem CID
25219631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038003 external link Add to cart Please log in.
Data Source Data ID
PubChem 25219631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3802614  H Acceptors
H Donor LogD (pH = 5.5) 0.4500529 
LogD (pH = 7.4) -0.851331  Log P 2.5564897 
Molar Refractivity 85.5052 cm3 Polarizability 33.555992 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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