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162103624 molecular structure
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2-[4-(naphthalen-2-yloxy)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

ChemBase ID: 71517
Molecular Formular: C25H15NO5
Molecular Mass: 409.3903
Monoisotopic Mass: 409.09502259
SMILES and InChIs

SMILES:
c1ccc2cc(ccc2c1)Oc1ccc(cc1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Oc1ccc2c(c1)cccc2
InChI:
InChI=1S/C25H15NO5/c27-23-21-12-6-17(25(29)30)14-22(21)24(28)26(23)18-7-10-19(11-8-18)31-20-9-5-15-3-1-2-4-16(15)13-20/h1-14H,(H,29,30)
InChIKey:
GTSULCIYLWCDFX-UHFFFAOYSA-N

Cite this record

CBID:71517 http://www.chembase.cn/molecule-71517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(naphthalen-2-yloxy)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
IUPAC Traditional name
2-[4-(naphthalen-2-yloxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
Synonyms
2-[4-(2-Naphthyloxy)phenyl]-1,3-dioxoisoindoline-5-carboxylic acid
PubChem SID
162103624
PubChem CID
4326067

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 4326067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.490536  H Acceptors
H Donor LogD (pH = 5.5) 2.7216308 
LogD (pH = 7.4) 1.3442135  Log P 4.7224045 
Molar Refractivity 113.9363 cm3 Polarizability 44.237476 Å3
Polar Surface Area 83.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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