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Chemical ID: 5873866
Chemical ID:
5873866
Name [?]:
3-(4-chlorophenyl)-1-[(4-ethoxyphenyl)methyl]-1-tetralin-1-yl-urea
SMILES [?]:
CCOc1ccc(cc1)CN(C2CCCc3c2cccc3)C(=O)Nc4ccc(cc4)Cl
InChi [?]:
InChI=1/C26H27ClN2O2/c1-2-31-23-16-10-19(11-17-23)18-29(26(30)28-22-14-12-21(27)13-15-22)25-9-5-7-20-6-3-4-8-24(20)25/h3-4,6,8,10-17,25H,2,5,7,9,18H2,1H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,14,21,15,18,13,6,8,27,29,26,30,5,9,10,7,16,28,25,4,17,12,22,31,24,11,23,3/E:(10,11)(12,13)(14,15)(16,17)/rA:31cCCOCCCCCCCNCCCCCCCCCCCONCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s15;s12s16;d17;s18;d19;d16s20;s11;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27ClN2O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.064 |
Area: | 646.338 |
Solvation: | -3.09445 |
Coulombic: | -41.9306 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.958 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.31 |
LogP (Chemaxon): | 6.6 |
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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