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Chemical ID: 7964353
Chemical ID:
7964353
Name [?]:
2-(4-bromophenyl)-6-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-4-(4-methoxyphenyl)-pyridine
SMILES [?]:
COc1ccc(cc1)c2cc(nc(c2)c3ccc4c(c3)OCCO4)c5ccc(cc5)Br
InChi [?]:
InChI=1/C26H20BrNO3/c1-29-22-9-4-17(5-10-22)20-14-23(18-2-7-21(27)8-3-18)28-24(15-20)19-6-11-25-26(16-19)31-13-12-30-25/h2-11,14-16H,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,30,5,7,16,27,29,4,8,17,23,22,10,14,20,6,25,15,9,28,3,11,13,18,19,31,12,2,24,21/E:(2,3)(4,5)(7,8)(9,10)/rA:31nCOCCCCCCCCCNCCCCCCCCOCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;d9s13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s11;s25;d26;s27;d28;d25s29;s28;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;.6683,-.3939,1.1199;1.1643,.5598,1.9988;1.8409,.1672,3.1343;2.0268,-1.1887,3.3994;1.5277,-2.1438,2.5151;.847,-1.7453,1.3842;2.7547,-1.6143,4.6197;3.2569,-.6705,5.5193;3.9341,-1.1083,6.6526;4.1051,-2.4033,6.8836;3.6428,-3.328,6.0528;2.9499,-2.9681,4.9006;3.8619,-4.7626,6.3581;3.3863,-5.7446,5.4904;3.592,-7.073,5.7841;4.2738,-7.4522,6.9414;4.7539,-6.48,7.8044;4.5479,-5.1359,7.5085;5.4437,-6.7543,8.9422;5.2051,-8.1085,9.3113;5.4735,-8.992,8.0874;4.4201,-8.7859,7.152;4.4719,-.1151,7.6144;4.2937,1.2479,7.3849;4.7955,2.1678,8.2828;5.475,1.7387,9.4098;5.6547,.386,9.6424;5.1522,-.542,8.7533;6.1606,3.0048,10.6358;
Chemical Details
Atom Count
Formula: | C7H12BrNO |
All Atoms: | 51 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5266 |
Area: | 655.917 |
Solvation: | -4.8713 |
Coulombic: | -31.592 |
Bond Count [?]
All: | 55 |
Single: | 43 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 474.346 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.1 |
LogP (Chemaxon): | 6.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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