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Chemical ID: 7977146
Chemical ID:
7977146
Name [?]:
3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]benzaldehyde
SMILES [?]:
Cc1cc(cc(c1)OCCOc2ccc(cc2Br)C=O)C
InChi [?]:
InChI=1/C17H17BrO3/c1-12-7-13(2)9-15(8-12)20-5-6-21-17-4-3-14(11-19)10-16(17)18/h3-4,7-11H,5-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,14,13,9,10,3,7,5,16,19,2,4,15,6,17,12,18,20,8,11/E:(1,2)(8,9)(12,13)/rA:21nCCCCCCCOCCOCCCCCCBrCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;d19;s4;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0058,-.6882,-1.1995;.025,-2.0707,-1.2105;.04,-2.7719,-.0203;.0364,-2.0878,1.1866;.0229,-.7006,1.1948;.0512,-2.7754,2.3587;.0429,-1.8044,3.4072;.0588,-2.5162,4.7615;1.2903,-3.2251,4.9125;1.2469,-3.8327,6.1249;.1253,-3.6859,6.9338;.0759,-4.3002,8.1639;1.1576,-5.0747,8.6015;2.2849,-5.2198,7.7837;2.3224,-4.6052,6.5521;3.8436,-4.7997,5.4459;1.11,-5.7321,9.9139;2.048,-6.4024,10.2908;.029,-2.8132,-2.5219;
Chemical Details
Atom Count
Formula: | C17H17BrO3 |
All Atoms: | 38 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.57128 |
Area: | 523.488 |
Solvation: | -5.51591 |
Coulombic: | -22.1786 |
Bond Count [?]
All: | 39 |
Single: | 32 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.219 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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