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Chemical ID: 4325881
Chemical ID:
4325881
Name [?]:
3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzaldehyde
SMILES [?]:
Cc1ccc(cc1)OCCOc2c(cc(cc2Br)C=O)OC
InChi [?]:
InChI=1/C17H17BrO4/c1-12-3-5-14(6-4-12)21-7-8-22-17-15(18)9-13(11-19)10-16(17)20-2/h3-6,9-11H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,3,7,4,6,9,10,16,14,19,2,15,5,17,13,12,18,20,21,8,11/E:(3,4)(5,6)/rA:22nCCCCCCCOCCOCCCCCCBrCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;d19;s13;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17BrO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.25138 |
Area: | 527.344 |
Solvation: | -6.93222 |
Coulombic: | -29.0065 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.218 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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