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162103812 molecular structure
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2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

ChemBase ID: 71532
Molecular Formular: C25H21NO5
Molecular Mass: 415.43794
Monoisotopic Mass: 415.14197278
SMILES and InChIs

SMILES:
CC(C)(C)c1ccc(cc1)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)Oc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C25H21NO5/c1-25(2,3)16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(27)20-13-4-15(24(29)30)14-21(20)23(26)28/h4-14H,1-3H3,(H,29,30)
InChIKey:
CLMXFIXMMPNFQC-UHFFFAOYSA-N

Cite this record

CBID:71532 http://www.chembase.cn/molecule-71532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
IUPAC Traditional name
2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
Synonyms
2-[4-(4-tert-Butylphenoxy)phenyl]-1,3-dioxoisoindoline-5-carboxylic acid
PubChem SID
162103812
PubChem CID
1217537

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 1217537 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.490536  H Acceptors
H Donor LogD (pH = 5.5) 3.2772102 
LogD (pH = 7.4) 1.899793  Log P 5.277984 
Molar Refractivity 116.152 cm3 Polarizability 44.03 Å3
Polar Surface Area 83.91 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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