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Chemical ID: 6621072
Chemical ID:
6621072
Name [?]:
N-[(4-allyloxy-3-methoxy-phenyl)methyleneamino]-2-benzyloxy-5-bromo-benzamide
SMILES [?]:
COc1cc(ccc1OCC=C)C=NNC(=O)c2cc(ccc2OCc3ccccc3)Br
InChi [?]:
InChI=1/C25H23BrN2O4/c1-3-13-31-23-11-9-19(14-24(23)30-2)16-27-28-25(29)21-15-20(26)10-12-22(21)32-17-18-7-5-4-6-8-18/h3-12,14-16H,1,13,17H2,2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:12,1,11,29,28,30,27,31,6,21,7,22,10,4,19,13,25,26,5,20,18,23,8,3,16,32,14,15,17,2,9,24/E:(5,6)(7,8)/rA:32nCOCCCCCCOCCCCNNCOCCCCCCOCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s5;w13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s24;s25;s26;d27;s28;d29;d26s30;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23BrN2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.68445 |
Area: | 706.849 |
Solvation: | -8.98679 |
Coulombic: | -42.3612 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 495.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.59 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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