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Chemical ID: 5285221
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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