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10523-82-7 molecular structure
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3-(phenylcarbamoyl)naphthalen-2-yl nonanoate

ChemBase ID: 131358
Molecular Formular: C26H29NO3
Molecular Mass: 403.51336
Monoisotopic Mass: 403.21474379
SMILES and InChIs

SMILES:
CCCCCCCCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1
Canonical SMILES:
CCCCCCCCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1
InChI:
InChI=1S/C26H29NO3/c1-2-3-4-5-6-10-17-25(28)30-24-19-21-14-12-11-13-20(21)18-23(24)26(29)27-22-15-8-7-9-16-22/h7-9,11-16,18-19H,2-6,10,17H2,1H3,(H,27,29)
InChIKey:
ZOXYTGBZWQIMLL-UHFFFAOYSA-N

Cite this record

CBID:131358 http://www.chembase.cn/molecule-131358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(phenylcarbamoyl)naphthalen-2-yl nonanoate
IUPAC Traditional name
3-(phenylcarbamoyl)naphthalen-2-yl nonanoate
Synonyms
Naphthol AS nonanoate
CAS Number
10523-82-7
MDL Number
MFCD00051172
PubChem SID
24897720
162225636
PubChem CID
5060022

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N5125 external link Add to cart Please log in.
Data Source Data ID
PubChem 5060022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.472718  H Acceptors
H Donor LogD (pH = 5.5) 7.0298157 
LogD (pH = 7.4) 7.0297813  Log P 7.029816 
Molar Refractivity 121.407 cm3 Polarizability 47.811398 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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