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Substance Summary (SID 3246665)


Data Source:   
Depositor: ChemExper Chemical Directory
External ID: iohpI`AIFStDQjH_DILroOlkZkrnpT\uZ^|DDMT@QRp@PP@@@


Properties Computed from Structure:
Molecular Weight474.72056 [g/mol]
Molecular FormulaC23H14Cl3NO4
XLogP3-AA5.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass472.998841
MonoIsotopic Mass472.998841
Topological Polar Surface Area64.6
Heavy Atom Count31
Formal Charge0
Complexity694
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-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy-N-(2,
5-dichlorophenyl)acetamide
Canonical SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OCC(=O)NC4=C(C=CC(=C4)Cl)Cl)Cl
InChI: InChI=1S/C23H14Cl3NO4/c24-14-3-1-13(2-4-14)18-11-31-21-10-16(6-7-17(21)
23(18)29)30-12-22(28)27-20-9-15(25)5-8-19(20)26/h1-11H,12H2,(H,27,28)
InChIKey: SYVHLNSUCMDJEM-UHFFFAOYSA-N


Substance Information:
SID 3246665   
Deposit Date: 2005-07-19
Modify Date: 2005-07-19

CID 1645881   
Create Date: 2005-07-12

Related Substances:
Same: 7 Links

Similar Substances: 865 Links

     
Compound Displayed

2D

3D
Compound ID1645881
Molecular Weight474.72056 [g/mol]
Molecular FormulaC23H14Cl3NO4
XLogP3-AA5.9
H-Bond Donor1
H-Bond Acceptor4


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