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436088-34-5 molecular structure
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3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]propanoic acid

ChemBase ID: 14324
Molecular Formular: C16H17NO6
Molecular Mass: 319.30928
Monoisotopic Mass: 319.10558727
SMILES and InChIs

SMILES:
C1(N(C(=O)C(=C1C(=O)C)O)CCC(=O)O)c1cc(ccc1)OC
Canonical SMILES:
COc1cccc(c1)C1N(CCC(=O)O)C(=O)C(=C1C(=O)C)O
InChI:
InChI=1S/C16H17NO6/c1-9(18)13-14(10-4-3-5-11(8-10)23-2)17(7-6-12(19)20)16(22)15(13)21/h3-5,8,14,21H,6-7H2,1-2H3,(H,19,20)
InChIKey:
BVGRQVWNLZHBCZ-UHFFFAOYSA-N

Cite this record

CBID:14324 http://www.chembase.cn/molecule-14324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]propanoic acid
IUPAC Traditional name
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
Synonyms
3-[3-Acetyl-4-hydroxy-2-(3-methoxy-phenyl)-5-oxo-2,5-dihydro-pyrrol-1-yl]-propionic acid
CAS Number
436088-34-5
MDL Number
MFCD02231019
PubChem SID
160977631
PubChem CID
3140879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
011844 external link Add to cart Please log in.
Data Source Data ID
PubChem 3140879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.860556  H Acceptors
H Donor LogD (pH = 5.5) -1.274502 
LogD (pH = 7.4) -3.458175  Log P 0.38538438 
Molar Refractivity 81.1416 cm3 Polarizability 30.96224 Å3
Polar Surface Area 104.14 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

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PATENTS

PATENTS

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