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Chemical ID: 5873126
Chemical ID:
5873126
Name [?]:
3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]urea
SMILES [?]:
CCOc1ccc(cc1)CN(CCc2ccc(c(c2)OC)OC)C(=O)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C26H29ClN2O4/c1-4-33-23-11-8-20(9-12-23)18-29(26(30)28-22-7-5-6-21(27)17-22)15-14-19-10-13-24(31-2)25(16-19)32-3/h5-13,16-17H,4,14-15,18H2,1-3H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,23,21,2,29,30,28,6,8,15,5,9,16,13,12,19,32,10,14,7,31,27,4,17,18,24,33,26,11,25,22,20,3/E:(8,9)(11,12)/rA:33nCCOCCCCCCCNCCCCCCCCOCOCCONCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s11;d24;s24;s26;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29ClN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2192 |
Area: | 736.431 |
Solvation: | -7.19155 |
Coulombic: | -53.5834 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 468.972 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.16 |
LogP (Chemaxon): | 5.5 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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