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ZINC02644274,T5238536, [2-(9H-fluoren-3-yl)-2-oxoethyl],3-(3,4-dihydro

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摘 要:ZINC02644274,T5238536, [2-(9H-fluoren-3-yl)-2-oxoethyl],3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate,Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC3=C(CC4=CC=CC=C43)C=C2)S(=O)(=O),N5CCCC6=CC=CC=C65,InChI: InChI=1/C32H27NO6S/c1-38-3
[Synonyms]
ZINC02644274
T5238536

[Structure]
ZINC02644274,T5238536, [2-(9H-fluoren-3-yl)-2-oxoethyl],3-(3,4-dihydro

[ Properties Computed from Structure]
Molecular Weight553.62488 [g/mol]
Molecular FormulaC32H27NO6S
XLogP6.5
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass553.155908
MonoIsotopic Mass553.155908
Topological Polar Surface Area90
Heavy Atom Count40
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-(9H-fluoren-3-yl)-2-oxoethyl]
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC3=C(CC4=CC=CC=C43)C=C2)S(=O)(=O)
N5CCCC6=CC=CC=C65
InChI: InChI=1/C32H27NO6S/c1-38-30-15-14-25(19-31(30)40(36,
37)33-16-6-9-21-7-3-5-11-28(21)33)32(35)39-20-29(34)24-13-12-23-17-22-8-
2-4-10-26(22)27(23)18-24/h2-5,7-8,10-15,18-19H,6,9,16-17,20H2,1H3

 
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