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80845-12-1 - Substance Summary (SID 735124)


Data Source:   
Depositor: ChemIDplus
External ID: 080845121

Depositor-Supplied Synonyms: (Total: 2)
Sort:
80845-12-1
Cyclopropanecarboxylic acid, 3-(2,2-dibromoethenyl)-2,2-dimethyl-, (R)-cyano(3-phenoxyphenyl)methyl ester, (1S,3S)-rel-


Properties Computed from Structure:
Molecular Weight505.19916 [g/mol]
Molecular FormulaC22H19Br2NO3
XLogP36.2
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count7
Exact Mass504.971122
MonoIsotopic Mass502.973169
Topological Polar Surface Area59.3
Heavy Atom Count28
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: [(R)-cyano-[3-(phenoxy)phenyl]methyl]
(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
Canonical SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C
Isomeric SMILES: CC1([C@@H]([C@@H]1C(=O)O[C@@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C
InChI: InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-
7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,
20-/m1/s1
InChIKey: OWZREIFADZCYQD-WSTZPKSXSA-N


Substance Information:
SID 735124   
Deposit Date: 2005-08-09
Modify Date: 2006-04-29

CID 157697   
Create Date: 2005-08-09

Related Substances:
Same: 4 Links
Same, Connectivity: 63 Links

Similar Substances: 783 Links

     
Compound Displayed

2D

3D
Compound ID157697
Molecular Weight505.19916 [g/mol]
Molecular FormulaC22H19Br2NO3
XLogP36.2
H-Bond Donor0
H-Bond Acceptor4


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