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164256716 molecular structure
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4-ethyl-9-[4-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

ChemBase ID: 200806
Molecular Formular: C22H23NO3
Molecular Mass: 349.42292
Monoisotopic Mass: 349.1677936
SMILES and InChIs

SMILES:
c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1ccc(cc1)C(C)C
Canonical SMILES:
CCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)C(C)C
InChI:
InChI=1S/C22H23NO3/c1-4-15-11-21(24)26-22-18(15)9-10-20-19(22)12-23(13-25-20)17-7-5-16(6-8-17)14(2)3/h5-11,14H,4,12-13H2,1-3H3
InChIKey:
PONKEDDQHNBUIS-UHFFFAOYSA-N

Cite this record

CBID:200806 http://www.chembase.cn/molecule-200806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-9-[4-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
IUPAC Traditional name
4-ethyl-9-(4-isopropylphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one
PubChem SID
164256716
PubChem CID
908622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 908622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.3857536  LogD (pH = 7.4) 5.3857536 
Log P 5.3857536  Molar Refractivity 102.9673 cm3
Polarizability 39.18577 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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