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333308-94-4 | 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 ethyl ester
CAS No: 333308-94-4 Catalog No: AG01F2G0 MDL No:
Product Description
Catalog Number:
AG01F2G0
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 ethyl ester
CAS Number:
333308-94-4
Molecular Formula:
C27H27BrFNO5
Molecular Weight:
544.4094
IUPAC Name:
ethyl 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/C27H27BrFNO5/c1-5-35-27(32)24-14(2)30-20-11-17(15-7-9-22(33-3)23(13-15)34-4)12-21(31)26(20)25(24)16-6-8-19(29)18(28)10-16/h6-10,13,17,25,30H,5,11-12H2,1-4H3
InChI Key:
RTMWWFUHDNVIQI-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1=C(C)NC2=C(C1c1ccc(c(c1)Br)F)C(=O)CC(C2)c1ccc(c(c1)OC)OC
Properties
Complexity:
889
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
543.106g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
544.417g/mol
Monoisotopic Mass:
543.106g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
73.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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