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164251612 molecular structure
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2-methylpropyl 4-(2-oxo-2H-chromene-3-amido)benzoate

ChemBase ID: 195702
Molecular Formular: C21H19NO5
Molecular Mass: 365.37926
Monoisotopic Mass: 365.12632271
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1)cccc2)C(=O)Nc1ccc(C(=O)OCC(C)C)cc1
Canonical SMILES:
CC(COC(=O)c1ccc(cc1)NC(=O)c1cc2ccccc2oc1=O)C
InChI:
InChI=1S/C21H19NO5/c1-13(2)12-26-20(24)14-7-9-16(10-8-14)22-19(23)17-11-15-5-3-4-6-18(15)27-21(17)25/h3-11,13H,12H2,1-2H3,(H,22,23)
InChIKey:
BAKQCKIOBKSQIH-UHFFFAOYSA-N

Cite this record

CBID:195702 http://www.chembase.cn/molecule-195702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropyl 4-(2-oxo-2H-chromene-3-amido)benzoate
IUPAC Traditional name
2-methylpropyl 4-(2-oxochromene-3-amido)benzoate
PubChem SID
164251612
PubChem CID
1033033

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1033033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.489625  H Acceptors
H Donor LogD (pH = 5.5) 4.052685 
LogD (pH = 7.4) 4.0526814  Log P 4.052685 
Molar Refractivity 101.6697 cm3 Polarizability 38.28347 Å3
Polar Surface Area 81.7 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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