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Chemical ID: 7038021
Chemical ID:
7038021
Name [?]:
2-fluoro-N-[(2-fluorobenzoyl)amino-(4-isobutoxy-3-methoxy-phenyl)-methyl]-benzamide
SMILES [?]:
CC(C)COc1ccc(cc1OC)C(NC(=O)c2ccccc2F)NC(=O)c3ccccc3F
InChi [?]:
InChI=1/C26H26F2N2O4/c1-16(2)15-34-22-13-12-17(14-23(22)33-3)24(29-25(31)18-8-4-6-10-20(18)27)30-26(32)19-9-5-7-11-21(19)28/h4-14,16,24H,15H2,1-3H3,(H,29,31)(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,3,13,20,30,21,31,19,29,22,32,8,7,10,4,2,9,18,28,23,33,6,11,14,16,26,24,34,15,25,17,27,12,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/rA:34nCCCCOCCCCCCOCCNCOCCCCCCFNCOCCCCCCF/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s14;s25;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26F2N2O4 |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.79505 |
Area: | 707.618 |
Solvation: | -9.8954 |
Coulombic: | -64.5468 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 468.493 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.56 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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