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164266004 molecular structure
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2-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}pentanoic acid

ChemBase ID: 210094
Molecular Formular: C25H22BrNO6
Molecular Mass: 512.34928
Monoisotopic Mass: 511.06304943
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)NC(C(=O)O)CCC
Canonical SMILES:
CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
InChI:
InChI=1S/C25H22BrNO6/c1-3-4-20(24(29)30)27-23(28)10-17-13(2)16-9-18-19(14-5-7-15(26)8-6-14)12-32-21(18)11-22(16)33-25(17)31/h5-9,11-12,20H,3-4,10H2,1-2H3,(H,27,28)(H,29,30)
InChIKey:
SROPXUFKUOAGNC-UHFFFAOYSA-N

Cite this record

CBID:210094 http://www.chembase.cn/molecule-210094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}pentanoic acid
IUPAC Traditional name
2-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}pentanoic acid
PubChem SID
164266004
PubChem CID
4836240

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836240 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4792438  H Acceptors
H Donor LogD (pH = 5.5) 2.5966825 
LogD (pH = 7.4) 1.2268237  Log P 4.608305 
Molar Refractivity 124.4766 cm3 Polarizability 50.19258 Å3
Polar Surface Area 105.84 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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