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Chemical ID: 6882021
Chemical ID:
6882021
Name [?]:
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxy-phenyl]-N-(4-isopropoxyphenyl)-prop-2-enamide
SMILES [?]:
CC(C)Oc1ccc(cc1)NC(=O)C=Cc2ccc(c(c2)OC)OCc3c(cccc3Cl)Cl
InChi [?]:
InChI=1/C26H25Cl2NO4/c1-17(2)33-20-11-9-19(10-12-20)29-26(30)14-8-18-7-13-24(25(15-18)31-3)32-16-21-22(27)5-4-6-23(21)28/h4-15,17H,16H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,3,23,29,28,30,17,15,7,9,6,10,18,14,21,25,2,16,8,5,26,27,31,19,20,12,33,32,11,13,22,24,4/E:(1,2)(5,6)(9,10)(11,12)(22,23)(27,28)/rA:33nCCCOCCCCCCNCOCCCCCCCCOCOCCCCCCCClCl/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;s26;d27;s28;d29;d26s30;s31;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25Cl2NO4 |
All Atoms: | 58 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1046 |
Area: | 715.113 |
Solvation: | -6.77323 |
Coulombic: | -45.1158 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 486.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.58 |
LogP (Chemaxon): | 6.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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