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164266110 molecular structure
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2-{2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

ChemBase ID: 210200
Molecular Formular: C25H23ClN2O7
Molecular Mass: 498.91232
Monoisotopic Mass: 498.11937877
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1C)cc(OC(C(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)c(c2)Cl)C
Canonical SMILES:
O=C(C(Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
InChI:
InChI=1S/C25H23ClN2O7/c1-11-12(2)25(33)35-21-9-22(18(26)8-16(11)21)34-13(3)23(30)28-20(24(31)32)6-14-10-27-19-5-4-15(29)7-17(14)19/h4-5,7-10,13,20,27,29H,6H2,1-3H3,(H,28,30)(H,31,32)
InChIKey:
LXRUOIZEFNBILZ-UHFFFAOYSA-N

Cite this record

CBID:210200 http://www.chembase.cn/molecule-210200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
IUPAC Traditional name
2-{2-[(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem SID
164266110
PubChem CID
4836377

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4333208  H Acceptors
H Donor LogD (pH = 5.5) 1.8307143 
LogD (pH = 7.4) 0.48917478  Log P 3.8864298 
Molar Refractivity 127.018 cm3 Polarizability 50.161823 Å3
Polar Surface Area 137.95 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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