Chemical ID: 7040082

COc1ccc(cc1)C=CC(=O)c2ccc(cc2)OC(=O)c3ccccc3Br
Chemical ID:
7040082
Name [?]:
[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
SMILES [?]:
COc1ccc(cc1)C=CC(=O)c2ccc(cc2)OC(=O)c3ccccc3Br
InChi [?]:
InChI=1/C23H17BrO4/c1-27-18-11-6-16(7-12-18)8-15-22(25)17-9-13-19(14-10-17)28-23(26)20-4-2-3-5-21(20)24/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,23,26,5,7,9,14,18,4,8,15,17,10,6,13,3,16,22,27,11,20,28,12,21,2,19/E:(6,7)(9,10)(11,12)(13,14)/rA:28nCOCCCCCCCCCOCCCCCCOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H17BrO4
All Atoms:45
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.3754
Area:626.688
Solvation:-4.2918
Coulombic:-38.1228
Bond Count [?]
All:30
Single:18
Double:12
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:437.283
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.06
LogP (Chemaxon):5.78

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