1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-(cyclopropyliminomethyl)-3-(2,4-difluoro-3-methoxyphenyl)-3-hydroxyprop-2-enoate

2.1.2 InChI

InChI=1S/C16H17F2NO4/c1-3-23-16(21)11(8-19-9-4-5-9)14(20)10-6-7-12(17)15(22-2)13(10)18/h6-9,20H,3-5H2,1-2H3

2.1.3 InChI Key

IHYXFDZLRWLNGK-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 221221-13-2

2. Nemonoxacin Impurity 23

3. Schembl116279

4. Schembl141511

5. Schembl6233921

6. Frnsoxcsbzkmhb-uhfffaoysa-n

7. Da-35334

8. (z)-ethyl 3-(cyclopropylamino)-2-(2,4-difluoro-3-methoxybenzoyl)acrylate

9. 3-cyclopropylamino-2-(2,4-difluoro-3-methoxybenzoyl)-acrylic Acid Ethyl Ester

2.3 Create Date

2019-01-23

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₇F₂NO₄
Molecular Weight	325.31 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	68.1
Heavy Atom Count	23
Formal Charge	0
Complexity	490
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

CAS 221221-13-2