Chemical ID: 6623181

c1cc(cc(c1)Br)C(CC(=O)c2ccc(cc2)Cl)C3CCCCCCC3=O
Chemical ID:
6623181
Name [?]:
2-[1-(3-bromophenyl)-3-(4-chlorophenyl)-3-oxo-propyl]cyclooctan-1-one
SMILES [?]:
c1cc(cc(c1)Br)C(CC(=O)c2ccc(cc2)Cl)C3CCCCCCC3=O
InChi [?]:
InChI=1/C23H24BrClO2/c24-18-7-5-6-17(14-18)21(20-8-3-1-2-4-9-22(20)26)15-23(27)16-10-12-19(25)13-11-16/h5-7,10-14,20-21H,1-4,8-9,15H2
InChi Info:
AuxInfo=1/0/N:22,23,21,24,1,2,6,20,25,13,17,14,16,4,9,12,3,5,15,19,8,26,10,7,18,27,11/E:(10,11)(12,13)/rA:27cCCCCCCBrCCCOCCCCCCClCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s8;s19;s20;s21;s22;s23;s24;s19s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24BrClO2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:11.8372
Area:607.352
Solvation:-3.34664
Coulombic:-18.1055
Bond Count [?]
All:29
Single:21
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:447.792
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.57
LogP (Chemaxon):6.82

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