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428473-45-4 molecular structure
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methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

ChemBase ID: 311547
Molecular Formular: C15H15NO3
Molecular Mass: 257.2845
Monoisotopic Mass: 257.10519335
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1cc(C(=O)OC)ccc1
Canonical SMILES:
COC(=O)c1cccc(c1)n1c(C)cc(c1C)C=O
InChI:
InChI=1S/C15H15NO3/c1-10-7-13(9-17)11(2)16(10)14-6-4-5-12(8-14)15(18)19-3/h4-9H,1-3H3
InChIKey:
KWYZOIKSORDZTG-UHFFFAOYSA-N

Cite this record

CBID:311547 http://www.chembase.cn/molecule-311547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
IUPAC Traditional name
methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
Synonyms
methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CAS Number
428473-45-4
MDL Number
MFCD02604825

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0498664  LogD (pH = 7.4) 3.0498664 
Log P 3.0498664  Molar Refractivity 84.7191 cm3
Polarizability 28.151417 Å3 Polar Surface Area 48.3 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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