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Chemical ID: 6881606
Chemical ID:
6881606
Name [?]:
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxy-phenyl]-N-(2-isopropylphenyl)-prop-2-enamide
SMILES [?]:
CC(C)c1ccccc1NC(=O)C=Cc2ccc(c(c2)OC)OCc3c(cccc3Cl)Cl
InChi [?]:
InChI=1/C26H25Cl2NO3/c1-17(2)19-7-4-5-10-23(19)29-26(30)14-12-18-11-13-24(25(15-18)31-3)32-16-20-21(27)8-6-9-22(20)28/h4-15,17H,16H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,3,22,6,7,28,5,27,29,8,16,14,17,13,20,24,2,15,4,25,26,30,9,18,19,11,32,31,10,12,21,23/E:(1,2)(8,9)(21,22)(27,28)/rA:32nCCCCCCCCCNCOCCCCCCCCOCOCCCCCCCClCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s24;s25;d26;s27;d28;d25s29;s30;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25Cl2NO3 |
All Atoms: | 57 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9572 |
Area: | 708.792 |
Solvation: | -5.76255 |
Coulombic: | -38.8517 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 470.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.97 |
LogP (Chemaxon): | 6.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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