1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-methylacetamide

2.1.2 InChI

InChI=1S/C19H21Cl2NO3/c1-11(2)14-6-12(4-5-18(14)23)7-15-16(20)8-13(9-17(15)21)25-10-19(24)22-3/h4-6,8-9,11,23H,7,10H2,1-3H3,(H,22,24)

2.1.3 InChI Key

CQELSEDWYWTMDG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C1=C(C=CC(=C1)CC2=C(C=C(C=C2Cl)OCC(=O)NC)Cl)O

2.2 Other Identifiers

2.2.1 UNII

QTW4WC4BRX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ma-jd21

2. Ma-jd-21

3. Abx-002

4. 2-(3,5-dichloro-4-((4-hydroxy-3-(propan-2-yl)phenyl)methyl)phenoxy)-n-methylacetamide

5. Acetamide, 2-(3,5-dichloro-4-((4-hydroxy-3-(1-methylethyl)phenyl)methyl)phenoxy)-n-methyl-

6. 2156649-32-8

7. Unii-qtw4wc4brx

8. Schembl19634315

2.4 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₁Cl₂NO₃
Molecular Weight	382.3 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	58.6
Heavy Atom Count	25
Formal Charge	0
Complexity	423
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

ABX-002