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2-[2-[4-chloro-1,2-di(phenyl)but-1-enoxy]ethoxy]ethanol,Canonical SMI

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摘 要: 2-[2-[4-chloro-1,2-di(phenyl)but-1-enoxy]ethoxy]ethanol,Canonical SMILES: C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)OCCOCCO)CCCl,InChI: InChI=1/C20H23ClO3/c21-12-11-19(17-7-3-1-4-8-17)20(18-9-5-2-6-10-18)24-,16-15-23-14-13-22/h1-10,22H,11-16H2,Molecular Weight3
[Synonyms]

[Structure]
 2-[2-[4-chloro-1,2-di(phenyl)but-1-enoxy]ethoxy]ethanol,Canonical SMI

[ Properties Computed from Structure]
Molecular Weight346.84782 [g/mol]
Molecular FormulaC20H23ClO3
XLogP4.3
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count10
Exact Mass346.133572
MonoIsotopic Mass346.133572
Topological Polar Surface Area38.7
Heavy Atom Count24
Formal Charge0
Complexity358
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[2-[4-chloro-1,2-di(phenyl)but-1-enoxy]ethoxy]ethanol
Canonical SMILES: C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)OCCOCCO)CCCl
InChI: InChI=1/C20H23ClO3/c21-12-11-19(17-7-3-1-4-8-17)20(18-9-5-2-6-10-18)24-
16-15-23-14-13-22/h1-10,22H,11-16H2

 
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