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164256640 molecular structure
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7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one

ChemBase ID: 200730
Molecular Formular: C22H23NO4
Molecular Mass: 365.42232
Monoisotopic Mass: 365.16270822
SMILES and InChIs

SMILES:
c12c(c(=O)c(c(o1)C)c1ccc(cc1)OC)ccc(c2CN1CCCC1)O
Canonical SMILES:
COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2CN1CCCC1)O
InChI:
InChI=1S/C22H23NO4/c1-14-20(15-5-7-16(26-2)8-6-15)21(25)17-9-10-19(24)18(22(17)27-14)13-23-11-3-4-12-23/h5-10,24H,3-4,11-13H2,1-2H3
InChIKey:
JDEHOZSLXZLODI-UHFFFAOYSA-N

Cite this record

CBID:200730 http://www.chembase.cn/molecule-200730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
IUPAC Traditional name
7-hydroxy-3-(4-methoxyphenyl)-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one
PubChem SID
164256640
PubChem CID
6067766

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6067766 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.3056884  H Acceptors
H Donor LogD (pH = 5.5) 1.8955606 
LogD (pH = 7.4) 2.0612533  Log P 2.082076 
Molar Refractivity 106.0871 cm3 Polarizability 40.22928 Å3
Polar Surface Area 59.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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