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Chemical ID: 6882180
Chemical ID:
6882180
Name [?]:
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxy-phenyl]-N-[4-(1-piperidyl)phenyl]-prop-2-enamide
SMILES [?]:
COc1cc(ccc1OCc2c(cccc2Cl)Cl)C=CC(=O)Nc3ccc(cc3)N4CCCCC4
InChi [?]:
InChI=1/C28H28Cl2N2O3/c1-34-27-18-20(8-14-26(27)35-19-23-24(29)6-5-7-25(23)30)9-15-28(33)31-21-10-12-22(13-11-21)32-16-3-2-4-17-32/h5-15,18H,2-4,16-17,19H2,1H3,(H,31,33)
InChi Info:
AuxInfo=1/1/N:1,33,32,34,14,13,15,6,19,25,29,26,28,7,20,31,35,4,10,5,24,27,11,12,16,8,3,21,18,17,23,30,22,2,9/E:(3,4)(6,7)(10,11)(12,13)(16,17)(24,25)(29,30)/rA:35nCOCCCCCCOCCCCCCCClClCCCONCCCCCCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s12;s5;w19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28Cl2N2O3 |
All Atoms: | 63 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.239 |
Area: | 748.446 |
Solvation: | -6.47212 |
Coulombic: | -43.6953 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 511.439 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.85 |
LogP (Chemaxon): | 6.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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