1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-fluorophenyl)-3-[2-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one

2.1.2 InChI

InChI=1S/C36H35F2NO4/c1-35(2)23-42-36(43-24-35,27-10-12-28(37)13-11-27)21-20-32-33(39(34(32)40)30-16-14-29(38)15-17-30)26-8-18-31(19-9-26)41-22-25-6-4-3-5-7-25/h3-19,32-33H,20-24H2,1-2H3

2.1.3 InChI Key

KSLIHWCGHANRRN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(COC(OC1)(CCC2C(N(C2=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)OCC5=CC=CC=C5)C6=CC=C(C=C6)F)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 953805-24-8

2. 953805-22-6

3. Schembl5127804

2.3 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₃₅F₂NO₄
Molecular Weight	583.7 g/mol
XLogP3	7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	48
Heavy Atom Count	43
Formal Charge	0
Complexity	891
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 953805-22-6

CAS 953805-22-6

CHEMISTRY

Discover Molecule Insights

Filters