Chemical ID: 4105763

c1cc(cc(c1)C(=O)O)COc2ccc(cc2)C=C(C#N)c3ccc(cc3)Br
Chemical ID:
4105763
Name [?]:
3-[[4-[2-(4-bromophenyl)-2-cyano-vinyl]phenoxy]methyl]benzoic acid
SMILES [?]:
c1cc(cc(c1)C(=O)O)COc2ccc(cc2)C=C(C#N)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H16BrNO3/c24-21-8-6-18(7-9-21)20(14-25)12-16-4-10-22(11-5-16)28-15-17-2-1-3-19(13-17)23(26)27/h1-13H,15H2,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,16,23,27,24,26,13,17,18,4,20,10,15,3,22,5,19,25,12,7,28,21,8,9,11/E:(4,5)(6,7)(8,9)(10,11)(26,27)/rA:28nCCCCCCCOOCOCCCCCCCCCNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;t20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H16BrNO3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.9791
Area:635.747
Solvation:-3.91461
Coulombic:-42.091
Bond Count [?]
All:30
Single:18
Double:11
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:434.282
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.91
LogP (Chemaxon):5.82

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