Free Chemical Databases
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[Synonyms]
SAS 552
Thymyl alpha-ethyl-4-biphenylacetate
BRN 2017453
LS-44085
4-Biphenylacetic acid, alpha-ethyl-, thymyl ester
20724-13-4
[Structure]
[ Properties Computed from Structure]
Molecular Weight 372.49932 [g/mol] Molecular Formula C26H28O2 XLogP 7.7 H-Bond Donor 0 H-Bond Acceptor 2 Rotatable Bond Count 7 Exact Mass 372.20893 MonoIsotopic Mass 372.20893 Topological Polar Surface Area 26.3 Heavy Atom Count 28 Formal Charge 0 Complexity 471 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 1 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: (5-methyl-2-propan-2-ylphenyl) 2-(4-phenylphenyl)butanoate
Canonical SMILES: CCC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)OC3=C(C=CC(=C3)C)C(C)C
InChI: InChI=1/C26H28O2/c1-5-23(22-14-12-21(13-15-22)20-9-7-6-8-10-20)26(27)28-
25-17-19(4)11-16-24(25)18(2)3/h6-18,23H,5H2,1-4H3
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