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164265977 molecular structure
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(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-chlorobenzoate

ChemBase ID: 210067
Molecular Formular: C26H17ClO5
Molecular Mass: 444.86318
Monoisotopic Mass: 444.07645132
SMILES and InChIs

SMILES:
C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)Cl)cc2
Canonical SMILES:
Clc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
InChI:
InChI=1S/C26H17ClO5/c1-15-18(12-17-4-2-3-5-22(17)30-15)13-24-25(28)21-11-10-20(14-23(21)32-24)31-26(29)16-6-8-19(27)9-7-16/h2-15H,1H3/b24-13-
InChIKey:
JONRCRQRQIPHPJ-CFRMEGHHSA-N

Cite this record

CBID:210067 http://www.chembase.cn/molecule-210067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-chlorobenzoate
IUPAC Traditional name
(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl 4-chlorobenzoate
PubChem SID
164265977
PubChem CID
16403099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.735041  LogD (pH = 7.4) 5.735041 
Log P 5.735041  Molar Refractivity 122.65 cm3
Polarizability 46.370163 Å3 Polar Surface Area 61.83 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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