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Chemical ID: 4503895
Chemical ID:
4503895
Name [?]:
4-[2-[4-[(4-bromophenyl)methoxy]-3-methoxy-phenyl]-1-cyano-vinyl]benzonitrile
SMILES [?]:
COc1cc(ccc1OCc2ccc(cc2)Br)C=C(C#N)c3ccc(cc3)C#N
InChi [?]:
InChI=1/C24H17BrN2O2/c1-28-24-13-19(12-21(15-27)20-7-2-17(14-26)3-8-20)6-11-23(24)29-16-18-4-9-22(25)10-5-18/h2-13H,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,26,12,16,6,23,27,13,15,7,18,4,28,20,10,25,11,5,22,19,14,8,3,17,29,21,2,9/E:(2,3)(4,5)(7,8)(9,10)/rA:29nCOCCCCCCOCCCCCCCBrCCCNCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s5;w18;s19;t20;s19;s22;d23;s24;d25;d22s26;s25;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17BrN2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8924 |
Area: | 663.26 |
Solvation: | -5.68906 |
Coulombic: | -24.1899 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 445.308 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.67 |
LogP (Chemaxon): | 5.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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