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2D Structure
Also known as: 105392-26-5, 2-(2,4-dichloro-5-fluoro-benzoyl)-3-cyclopylamino-acrylic-methylester, Methyl 3-(cyclopropylamino)-2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate, Methyl 3-cyclopropylamino-2-(2,4-dichloro-5-fluorobenzoyl)acrylate, Akos015963437, Akos025393444
Molecular Formula
C14H12Cl2FNO3
Molecular Weight
332.2  g/mol
InChI Key
SOERDDQRVKVCEI-GLNOBURYSA-N

1 2D Structure

2D Structure

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 Weight 332.2 g/mol
Molecular Formula C14H12Cl2FNO3
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass331.0178268 g/mol
Monoisotopic Mass331.0178268 g/mol
Topological Polar Surface Area58.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity465
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1