Chemical ID: 5285221

Cc1ccc(cc1)COc2ccc3c(c2)oc(c(c3=O)Oc4ccccc4Br)C
Chemical ID:
5285221
Name [?]:
3-(2-bromophenoxy)-2-methyl-7-(p-tolylmethoxy)chromen-4-one
SMILES [?]:
Cc1ccc(cc1)COc2ccc3c(c2)oc(c(c3=O)Oc4ccccc4Br)C
InChi [?]:
InChI=1/C24H19BrO4/c1-15-7-9-17(10-8-15)14-27-18-11-12-19-22(13-18)28-16(2)24(23(19)26)29-21-6-4-3-5-20(21)25/h3-13H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,25,24,26,23,3,7,4,6,11,12,15,8,2,17,5,10,13,27,22,14,19,18,28,20,9,16,21/E:(7,8)(9,10)/rA:29nCCCCCCCCOCCCCCCOCCCOOCCCCCCBrC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;d17;s13s18;d19;s18;s21;s22;d23;s24;d25;d22s26;s27;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H19BrO4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.3302
Area:621.349
Solvation:-4.20353
Coulombic:-34.3903
Bond Count [?]
All:32
Single:21
Double:11
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:451.309
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.58
LogP (Chemaxon):6.4

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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