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Chemical ID: 6883764
Chemical ID:
6883764
Name [?]:
7-[(3-bromophenyl)methoxy]-3-(4-ethylphenoxy)-chromen-4-one
SMILES [?]:
CCc1ccc(cc1)Oc2coc3cc(ccc3c2=O)OCc4cccc(c4)Br
InChi [?]:
InChI=1/C24H19BrO4/c1-2-16-6-8-19(9-7-16)29-23-15-28-22-13-20(10-11-21(22)24(23)26)27-14-17-4-3-5-18(25)12-17/h3-13,15H,2,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,25,24,26,4,8,5,7,16,17,28,14,22,11,3,23,27,6,15,18,13,10,19,29,20,21,12,9/E:(6,7)(8,9)/rA:29nCCCCCCCCOCCOCCCCCCCOOCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;d19;s15;s21;s22;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19BrO4 |
All Atoms: | 48 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5802 |
Area: | 634.022 |
Solvation: | -4.27032 |
Coulombic: | -34.5304 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 451.309 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.81 |
LogP (Chemaxon): | 6.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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