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164256459 molecular structure
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4-(5,7-dichloro-3-methyl-1-benzofuran-2-yl)-2H,6H,7H,8H,9H-cyclohexa[g]chromen-2-one

ChemBase ID: 200549
Molecular Formular: C22H16Cl2O3
Molecular Mass: 399.26664
Monoisotopic Mass: 398.04764973
SMILES and InChIs

SMILES:
c1(c2c3c(oc(=O)c2)cc2c(c3)CCCC2)c(c2c(o1)c(cc(c2)Cl)Cl)C
Canonical SMILES:
Clc1cc(Cl)c2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc1CCCCc1c2
InChI:
InChI=1S/C22H16Cl2O3/c1-11-15-8-14(23)9-18(24)22(15)27-21(11)17-10-20(25)26-19-7-13-5-3-2-4-12(13)6-16(17)19/h6-10H,2-5H2,1H3
InChIKey:
IHCZSDNDLALRNW-UHFFFAOYSA-N

Cite this record

CBID:200549 http://www.chembase.cn/molecule-200549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5,7-dichloro-3-methyl-1-benzofuran-2-yl)-2H,6H,7H,8H,9H-cyclohexa[g]chromen-2-one
IUPAC Traditional name
4-(5,7-dichloro-3-methyl-1-benzofuran-2-yl)-6H,7H,8H,9H-cyclohexa[g]chromen-2-one
PubChem SID
164256459
PubChem CID
1758151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.4694476  LogD (pH = 7.4) 6.4694476 
Log P 6.4694476  Molar Refractivity 115.9529 cm3
Polarizability 41.671402 Å3 Polar Surface Area 39.44 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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