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Chemical ID: 7469129
Chemical ID:
7469129
Name [?]:
(1-formyl-2-naphthyl) 2-(4-bromo-2,6-dimethyl-phenoxy)acetate
SMILES [?]:
Cc1cc(cc(c1OCC(=O)Oc2ccc3ccccc3c2C=O)C)Br
InChi [?]:
InChI=1/C21H17BrO4/c1-13-9-16(22)10-14(2)21(13)25-12-20(24)26-19-8-7-15-5-3-4-6-17(15)18(19)11-23/h3-11H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,18,19,17,20,15,14,3,5,23,9,2,6,16,4,21,22,13,10,7,26,24,11,8,12/E:(1,2)(9,10)(13,14)/rA:26nCCCCCCCOCCOOCCCCCCCCCCCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s22;d23;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17BrO4 |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0218 |
Area: | 574.542 |
Solvation: | -4.34177 |
Coulombic: | -35.2733 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.261 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.15 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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