Chemical ID: 4730818

CCOc1ccc(cc1OC)C=CC(=O)c2ccc(cc2)Br
Chemical ID:
4730818
Name [?]:
1-(4-bromophenyl)-3-(4-ethoxy-3-methoxy-phenyl)-prop-2-en-1-one
SMILES [?]:
CCOc1ccc(cc1OC)C=CC(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C18H17BrO3/c1-3-22-17-11-5-13(12-18(17)21-2)4-10-16(20)14-6-8-15(19)9-7-14/h4-12H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,12,6,17,21,18,20,13,5,8,7,16,19,14,4,9,22,15,10,3/E:(6,7)(8,9)/rA:22nCCOCCCCCCOCCCCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17BrO3
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:7.70361
Area:520.686
Solvation:-5.31354
Coulombic:-24.3453
Bond Count [?]
All:23
Single:15
Double:8
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:361.23
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.63
LogP (Chemaxon):4.64

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