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503591-71-7 | 4-(3-Bromo-4-fluoro-phenyl)-7-(3,4-dimethoxy-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid propyl ester
CAS No: 503591-71-7 Catalog No: AG01EW80 MDL No:
Product Description
Catalog Number:
AG01EW80
Chemical Name:
4-(3-Bromo-4-fluoro-phenyl)-7-(3,4-dimethoxy-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid propyl ester
CAS Number:
503591-71-7
Molecular Formula:
C28H29BrFNO5
Molecular Weight:
558.4360
IUPAC Name:
propyl 4-(3-bromo-4-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
InChI:
InChI=1S/C28H29BrFNO5/c1-5-10-36-28(33)25-15(2)31-21-12-18(16-7-9-23(34-3)24(14-16)35-4)13-22(32)27(21)26(25)17-6-8-20(30)19(29)11-17/h6-9,11,14,18,26,31H,5,10,12-13H2,1-4H3
InChI Key:
PROLNRWFZQYDOP-UHFFFAOYSA-N
SMILES:
CCCOC(=O)C1=C(C)NC2=C(C1c1ccc(c(c1)Br)F)C(=O)CC(C2)c1ccc(c(c1)OC)OC
Properties
Complexity:
904
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
557.121g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
558.444g/mol
Monoisotopic Mass:
557.121g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
73.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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