Chemical ID: 6882180

COc1cc(ccc1OCc2c(cccc2Cl)Cl)C=CC(=O)Nc3ccc(cc3)N4CCCCC4
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

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Descriptor Annotations

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