Chemical ID: 7038004

CCCCOc1ccc(cc1OC)C(NC(=O)c2cccc(c2)Cl)NC(=O)c3cccc(c3)Cl
Chemical ID:
7038004
Name [?]:
N-[(4-butoxy-3-methoxy-phenyl)-(3-chlorobenzoyl)amino-methyl]-3-chloro-benzamide
SMILES [?]:
CCCCOc1ccc(cc1OC)C(NC(=O)c2cccc(c2)Cl)NC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C26H26Cl2N2O4/c1-3-4-13-34-22-12-11-17(16-23(22)33-2)24(29-25(31)18-7-5-9-20(27)14-18)30-26(32)19-8-6-10-21(28)15-19/h5-12,14-16,24H,3-4,13H2,1-2H3,(H,29,31)(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,13,2,3,20,30,19,29,21,31,8,7,4,23,33,10,9,18,28,22,32,6,11,14,16,26,24,34,15,25,17,27,12,5/E:(5,6)(7,8)(9,10)(14,15)(18,19)(20,21)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/rA:34nCCCCOCCCCCCOCCNCOCCCCCCClNCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s14;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H26Cl2N2O4
All Atoms:60
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.5723
Area:774.123
Solvation:-6.78082
Coulombic:-60.567
Bond Count [?]
All:36
Single:25
Double:11
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:501.401
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:6.75
LogP (Chemaxon):5.56

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue