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166978-49-0 | Benzoic acid, 4-[2-(5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl]-, ethyl ester
CAS No: 166978-49-0 Catalog No: AG001X28 MDL No:
Product Description
Catalog Number:
AG001X28
Chemical Name:
Benzoic acid, 4-[2-(5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-2-naphthalenyl)ethynyl]-, ethyl ester
CAS Number:
166978-49-0
Molecular Formula:
C23H22O3
Molecular Weight:
346.4190
IUPAC Name:
ethyl 4-[2-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
InChI:
InChI=1S/C23H22O3/c1-4-26-22(25)18-10-7-16(8-11-18)5-6-17-9-12-20-19(15-17)21(24)13-14-23(20,2)3/h7-12,15H,4,13-14H2,1-3H3
InChI Key:
HKLPOHJGESDTSC-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)C#Cc1ccc2c(c1)C(=O)CCC2(C)C
Properties
Complexity:
597
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.157g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
346.426g/mol
Monoisotopic Mass:
346.157g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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