Chemical ID: 4702281

Cc1c(c(ccc1OCC(=O)c2ccc(cc2)Cl)Br)C
Chemical ID:
4702281
Name [?]:
2-(4-bromo-2,3-dimethyl-phenoxy)-1-(4-chlorophenyl)-ethanone
SMILES [?]:
Cc1c(c(ccc1OCC(=O)c2ccc(cc2)Cl)Br)C
InChi [?]:
InChI=1/C16H14BrClO2/c1-10-11(2)16(8-7-14(10)17)20-9-15(19)12-3-5-13(18)6-4-12/h3-8H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:20,1,13,17,14,16,5,6,9,3,2,12,15,4,10,7,19,18,11,8/E:(3,4)(5,6)/rA:20nCCCCCCCOCCOCCCCCCClBrC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H14BrClO2
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.72276
Area:502.137
Solvation:-3.83067
Coulombic:-16.8604
Bond Count [?]
All:21
Single:14
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:353.638
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.13
LogP (Chemaxon):5.1

Name Annotations

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Descriptor Annotations

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