Chemical ID: 7150680

CCOc1cc(cc(c1OC(=O)c2cccc(c2)Br)CC=C)C=O
Chemical ID:
7150680
Name [?]:
(2-allyl-6-ethoxy-4-formyl-phenyl) 3-bromobenzoate
SMILES [?]:
CCOc1cc(cc(c1OC(=O)c2cccc(c2)Br)CC=C)C=O
InChi [?]:
InChI=1/C19H17BrO4/c1-3-6-14-9-13(12-21)10-17(23-4-2)18(14)24-19(22)15-7-5-8-16(20)11-15/h3,5,7-12H,1,4,6H2,2H3
InChi Info:
AuxInfo=1/0/N:22,1,21,2,15,20,14,16,7,5,18,23,6,8,13,17,4,9,11,19,24,12,3,10/rA:24nCCOCCCCCCOCOCCCCCCBrCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s8;s20;d21;s6;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17BrO4
All Atoms:41
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.0857
Area:569.459
Solvation:-4.15078
Coulombic:-37.1302
Bond Count [?]
All:25
Single:16
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:389.24
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.17
LogP (Chemaxon):4.88

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Descriptor Annotations

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