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ChemDiv1_002174,Oprea1_605699,Oprea1_846668,BAS 01051904,ST016986,AG-6

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摘 要:ChemDiv1_002174,Oprea1_605699,Oprea1_846668,BAS 01051904,ST016986,AG-690/12892830,isopropyl 4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate, propan-2-yl,4-(3-ethoxy-4-hydroxyphenyl)-7-(4-me
[Synonyms]
ChemDiv1_002174
Oprea1_605699
Oprea1_846668
BAS 01051904
ST016986
AG-690/12892830
isopropyl 4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

[Structure]
ChemDiv1_002174,Oprea1_605699,Oprea1_846668,BAS 01051904,ST016986,AG-6

[ Properties Computed from Structure]
Molecular Weight491.57542 [g/mol]
Molecular FormulaC29H33NO6
XLogP3.9
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count39
Exact Mass491.230788
MonoIsotopic Mass491.230788
Topological Polar Surface Area94.1
Heavy Atom Count36
Formal Charge0
Complexity884
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: propan-2-yl
4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,
8-tetrahydro-1H-quinoline-3-carboxylate
Canonical SMILES: CCOC1=C(C=CC(=C1)C2C3=C(CC(CC3=O)C4=CC=C(C=C4)OC)NC(=C2C(=O)OC(C)C)C)O
InChI: InChI=1/C29H33NO6/c1-6-35-25-15-19(9-12-23(25)31)27-26(29(33)36-16(2)3)
17(4)30-22-13-20(14-24(32)28(22)27)18-7-10-21(34-5)11-8-18/h7-12,15-16,
20,27,30-31H,6,13-14H2,1-5H3

 
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