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Chemical ID: 4131306
Chemical ID:
4131306
Name [?]:
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]methyleneaminocarbamoylmethyl]-3,4-dimethoxy-benzamide
SMILES [?]:
COc1ccc(cc1OC)C(=O)NCC(=O)NN=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H26ClN3O6/c1-33-21-11-7-19(13-24(21)35-3)26(32)28-15-25(31)30-29-14-18-6-10-22(23(12-18)34-2)36-16-17-4-8-20(27)9-5-17/h4-14H,15-16H2,1-3H3,(H,28,32)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,27,10,31,35,21,5,32,34,22,4,25,7,19,14,29,30,20,6,33,3,23,24,8,15,11,36,13,18,17,16,12,2,26,9,28/E:(4,5)(8,9)/rA:36nCOCCCCCCOCCONCCONNCCCCCCCOCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26ClN3O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.75045 |
Area: | 800.037 |
Solvation: | -11.2505 |
Coulombic: | -68.4115 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 511.954 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 4.62 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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