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1076198-30-5 molecular structure
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(5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-yn-1-yl benzoate

ChemBase ID: 171344
Molecular Formular: C28H29NO2
Molecular Mass: 411.53536
Monoisotopic Mass: 411.21982917
SMILES and InChIs

SMILES:
c12c(cccc1CN(C/C=C/C#CC(COC(=O)c1ccccc1)(C)C)C)cccc2
Canonical SMILES:
CN(Cc1cccc2c1cccc2)C/C=C/C#CC(COC(=O)c1ccccc1)(C)C
InChI:
InChI=1S/C28H29NO2/c1-28(2,22-31-27(30)24-14-6-4-7-15-24)19-10-5-11-20-29(3)21-25-17-12-16-23-13-8-9-18-26(23)25/h4-9,11-18H,20-22H2,1-3H3/b11-5+
InChIKey:
UFFQRPQADAVBGR-VZUCSPMQSA-N

Cite this record

CBID:171344 http://www.chembase.cn/molecule-171344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-yn-1-yl benzoate
IUPAC Traditional name
(5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-yn-1-yl benzoate
Synonyms
2,2-Dimethyl-7-[methyl(1-naphthalenylmethyl)amino]-5-hepten-3-yn-1-ol 1-Benzoate
Hydroxy Terbinafine Benzoate
CAS Number
1076198-30-5
PubChem SID
164227254
PubChem CID
29982141

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H956170 external link Add to cart
PubChem 29982141 external link
Data Source Data ID Price
TRC
H956170 external link Add to cart Please log in.
Data Source Data ID
PubChem 29982141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5725114  LogD (pH = 7.4) 5.193018 
Log P 6.7420115  Molar Refractivity 129.6719 cm3
Polarizability 50.577423 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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