CAS 917389-26-5

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Also known as: 917389-26-5, Methyl (2e)-3-{3-fluoro-2-[({[2-methoxy-5-trifluoromethyl-phenyl]amino}carbonyl)amino]phenyl}-acrylate, Schembl379165, Dtxsid201109659, Methyl (e)-3-(3-fluoro-2-(3-(2-methoxy-5-(trifluoromethyl)phenyl)ureido)phenyl)acrylate, 2-propenoic acid, 3-[3-fluoro-2-[[[[2-methoxy-5-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenyl]-, methyl ester, (2e)-

Molecular Formula

C₁₉H₁₆F₄N₂O₄

Molecular Weight

412.3 g/mol

InChI Key

XBEUBXLFZSRSFE-RMKNXTFCSA-N

1 2D Structure

CAS 917389-26-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate

2.1.2 InChI

InChI=1S/C19H16F4N2O4/c1-28-15-8-7-12(19(21,22)23)10-14(15)24-18(27)25-17-11(4-3-5-13(17)20)6-9-16(26)29-2/h3-10H,1-2H3,(H2,24,25,27)/b9-6+

2.1.3 InChI Key

XBEUBXLFZSRSFE-RMKNXTFCSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)C(F)(F)F)NC(=O)NC2=C(C=CC=C2F)C=CC(=O)OC

2.1.5 Isomeric SMILES

COC1=C(C=C(C=C1)C(F)(F)F)NC(=O)NC2=C(C=CC=C2F)/C=C/C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 917389-26-5

2. Methyl (2e)-3-{3-fluoro-2-[({[2-methoxy-5-trifluoromethyl-phenyl]amino}carbonyl)amino]phenyl}-acrylate

3. Schembl379165

4. Dtxsid201109659

5. Methyl (e)-3-(3-fluoro-2-(3-(2-methoxy-5-(trifluoromethyl)phenyl)ureido)phenyl)acrylate

6. 2-propenoic Acid, 3-[3-fluoro-2-[[[[2-methoxy-5-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenyl]-, Methyl Ester, (2e)-

7. Methyl (2e)-3-[3-fluoro-2-[[[[2-methoxy-5-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenyl]-2-propenoate

8. Methyl (2e)-3-{3-fluoro-2-[({[2-methoxy-5-(trifluoromethyl)phenyl]amino}-carbonyl)amino]phenyl}acrylate

9. Methyl (2e)-3-{3-fluoro-2-[({[2-methoxy-5-(trifluoromethyl)phenyl]amino}carbonyl)amino]-phenyl}acrylate

10. Methyl(2e)-3-{3-fluoro-2-[({[2-methoxy-5-(trifluoromethyl)phenyl]amino}-carbonyl)amino]phenyl}acrylate

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₆F₄N₂O₄
Molecular Weight	412.3 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	76.7
Heavy Atom Count	29
Formal Charge	0
Complexity	599
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