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ethyl,(4R)-2-methyl-5-oxo-4-[2-(phenylmethoxy)phenyl]-1,4-dihydroinde

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摘 要: ethyl,(4R)-2-methyl-5-oxo-4-[2-(phenylmethoxy)phenyl]-1,4-dihydroindeno[2,,1-e]pyridine-3-carboxylate,Canonical SMILES: CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3OCC4=CC=CC=C4)C(=O)C5=CC=CC=C52)C,Isomeric SMILES: CCOC(=O)C1=C(NC2=C([C@H]1C3=CC=CC=C3OCC4=CC=CC
[Synonyms]

[Structure]
 ethyl,(4R)-2-methyl-5-oxo-4-[2-(phenylmethoxy)phenyl]-1,4-dihydroinde

[ Properties Computed from Structure]
Molecular Weight451.5131 [g/mol]
Molecular FormulaC29H25NO4
XLogP5.5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count4
Exact Mass451.178358
MonoIsotopic Mass451.178358
Topological Polar Surface Area64.6
Heavy Atom Count34
Formal Charge0
Complexity852
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
(4R)-2-methyl-5-oxo-4-[2-(phenylmethoxy)phenyl]-1,4-dihydroindeno[2,
1-e]pyridine-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3OCC4=CC=CC=C4)C(=O)C5=CC=CC=C52)C
Isomeric SMILES: CCOC(=O)C1=C(NC2=C([C@H]1C3=CC=CC=C3OCC4=CC=CC=C4)C(=O)C5=CC=CC=C52)C
InChI: InChI=1/C29H25NO4/c1-3-33-29(32)24-18(2)30-27-20-13-7-8-14-21(20)28(31)
26(27)25(24)22-15-9-10-16-23(22)34-17-19-11-5-4-6-12-19/h4-16,25,30H,3,
17H2,1-2H3/t25-/m0/s1

 
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