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Chemical ID: 5544078
Chemical ID:
5544078
Name [?]:
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxy-phenyl]methyl]-4-methoxy-aniline
SMILES [?]:
CCOc1cc(cc(c1OCc2ccc(cc2)Cl)Br)CNc3ccc(cc3)OC
InChi [?]:
InChI=1/C23H23BrClNO3/c1-3-28-22-13-17(14-26-19-8-10-20(27-2)11-9-19)12-21(24)23(22)29-15-16-4-6-18(25)7-5-16/h4-13,26H,3,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,13,17,14,16,23,27,24,26,7,5,20,11,12,6,15,22,25,8,4,9,19,18,21,28,3,10/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCOCCCCCCOCCCCCCCClBrCNCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s8;s6;s20;s21;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23BrClNO3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5795 |
Area: | 681.008 |
Solvation: | -5.4457 |
Coulombic: | -36.8225 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 476.79 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.41 |
LogP (Chemaxon): | 6.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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