Chemical ID: 5582238

COc1cccc(c1OC(=O)c2ccc(cc2)Br)C=O
Chemical ID:
5582238
Name [?]:
(2-formyl-6-methoxy-phenyl) 4-bromobenzoate
SMILES [?]:
COc1cccc(c1OC(=O)c2ccc(cc2)Br)C=O
InChi [?]:
InChI=1/C15H11BrO4/c1-19-13-4-2-3-11(9-17)14(13)20-15(18)10-5-7-12(16)8-6-10/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,13,17,14,16,19,12,7,15,3,8,10,18,20,11,2,9/E:(5,6)(7,8)/rA:20nCOCCCCCCOCOCCCCCCBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s7;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11BrO4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.08113
Area:476.535
Solvation:-3.83224
Coulombic:-35.7398
Bond Count [?]
All:21
Single:13
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:335.149
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.67
LogP (Chemaxon):3.49

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