CAS 105392-26-5

1 2D Structure

CAS 105392-26-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluorophenyl)-3-hydroxyprop-2-enoate

2.1.2 InChI

InChI=1S/C14H12Cl2FNO3/c1-21-14(20)9(6-18-7-2-3-7)13(19)8-4-12(17)11(16)5-10(8)15/h4-7,19H,2-3H2,1H3/b13-9-,18-6?

2.1.3 InChI Key

SOERDDQRVKVCEI-GLNOBURYSA-N

2.1.4 Canonical SMILES

COC(=O)C(=C(C1=CC(=C(C=C1Cl)Cl)F)O)C=NC2CC2

2.1.5 Isomeric SMILES

COC(=O)/C(=C(/C1=CC(=C(C=C1Cl)Cl)F)\O)/C=NC2CC2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 105392-26-5

2. 2-(2,4-dichloro-5-fluoro-benzoyl)-3-cyclopylamino-acrylic-methylester

3. Methyl 3-(cyclopropylamino)-2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate

4. Methyl 3-cyclopropylamino-2-(2,4-dichloro-5-fluorobenzoyl)acrylate

5. Akos015963437

6. Akos025393444

7. Ps-7018

8. A801226

9. Methyl3-(cyclopropylamino)-2-(2,4-dichloro-5-fluorobenzoyl)acrylate

10. 2-(2,4-dichloro-5-fluorobenzoyl)-3-cyclopropylaminoacrylic Acid, Methyl Ester, Mixture Of Isomers, 97%

2.3 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₂Cl₂FNO₃
Molecular Weight	332.2 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	331.0178268 g/mol
Monoisotopic Mass	331.0178268 g/mol
Topological Polar Surface Area	58.9 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	465
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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