Chemical ID: 7040079

COc1cc(ccc1OC(=O)c2ccc(cc2)Br)C=CC(=O)c3ccccc3
Chemical ID:
7040079
Name [?]:
[2-methoxy-4-(3-oxo-3-phenyl-prop-1-enyl)-phenyl] 4-bromobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc(cc2)Br)C=CC(=O)c3ccccc3
InChi [?]:
InChI=1/C23H17BrO4/c1-27-22-15-16(7-13-20(25)17-5-3-2-4-6-17)8-14-21(22)28-23(26)18-9-11-19(24)12-10-18/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,24,28,19,6,13,17,14,16,20,7,4,5,23,12,15,21,8,3,10,18,22,11,2,9/E:(3,4)(5,6)(9,10)(11,12)/rA:28nCOCCCCCCOCOCCCCCCBrCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;w19;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H17BrO4
All Atoms:45
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.8504
Area:634.422
Solvation:-4.01011
Coulombic:-39.5812
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:5.79
LogP (Chemaxon):5.78

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