CAS 52446-58-9

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-hydroxyphenyl)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethanone;hydrochloride

2.1.2 InChI

InChI=1S/C18H21NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,19-21H,2-3,12H2,1H3;1H

2.1.3 InChI Key

XDAJDAWSDWXQOQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CCC1=CC=C(C=C1)O)NCC(=O)C2=CC=C(C=C2)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-(4-(4-hydroxyphenyl)butan-2-ylamino)-1-(4-hydroxyphenyl)ethanone Hcl

2.3 Create Date

2014-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂ClNO₃
Molecular Weight	335.8 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	335.1288213 g/mol
Monoisotopic Mass	335.1288213 g/mol
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	331
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	2

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