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517-18-0 molecular structure
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3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid

ChemBase ID: 128299
Molecular Formular: C18H22O3
Molecular Mass: 286.36548
Monoisotopic Mass: 286.15689456
SMILES and InChIs

SMILES:
CCC(c1cc2c(cc1)cc(cc2)OC)C(C)(C)C(=O)O
Canonical SMILES:
CCC(C(C(=O)O)(C)C)c1ccc2c(c1)ccc(c2)OC
InChI:
InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)
InChIKey:
KHLJKRBMZVNZOC-UHFFFAOYSA-N

Cite this record

CBID:128299 http://www.chembase.cn/molecule-128299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
IUPAC Traditional name
methallenestril
Synonyms
Methallenestrol
Methallenestril
CAS Number
517-18-0
PubChem SID
162222607
PubChem CID
10599
ATC CODE
G03CB03
G03CC03
Chemspider ID
10154
Wikipedia Title
Methallenestril

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5302186  H Acceptors
H Donor LogD (pH = 5.5) 3.7051423 
LogD (pH = 7.4) 1.9335699  Log P 4.7179565 
Molar Refractivity 83.1051 cm3 Polarizability 33.769417 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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