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333766-63-5 | 3-{4-[(2-Bromo-4-methyl-phenylcarbamoyl)-methoxy]-3-ethoxy-phenyl}-2-cyano-acrylic acid ethyl ester
CAS No: 333766-63-5 Catalog No: AG01EVF3 MDL No:
Product Description
Catalog Number:
AG01EVF3
Chemical Name:
3-{4-[(2-Bromo-4-methyl-phenylcarbamoyl)-methoxy]-3-ethoxy-phenyl}-2-cyano-acrylic acid ethyl ester
CAS Number:
333766-63-5
Molecular Formula:
C23H23BrN2O5
Molecular Weight:
487.3431
IUPAC Name:
ethyl 3-[4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoate
InChI:
InChI=1S/C23H23BrN2O5/c1-4-29-21-12-16(11-17(13-25)23(28)30-5-2)7-9-20(21)31-14-22(27)26-19-8-6-15(3)10-18(19)24/h6-12H,4-5,14H2,1-3H3,(H,26,27)
InChI Key:
FKXKFLAZGQBKLC-UHFFFAOYSA-N
SMILES:
CCOc1cc(ccc1OCC(=O)Nc1ccc(cc1Br)C)/C=C(\C(=O)OCC)/C#N
Properties
Complexity:
689
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
486.079g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
487.35g/mol
Monoisotopic Mass:
486.079g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.8
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