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Chemical ID: 5158000
Chemical ID:
5158000
Name [?]:
N-[(3,4-dimethoxybenzoyl)amino-(4-fluorophenyl)-methyl]-3,4-dimethoxy-benzamide
SMILES [?]:
COc1ccc(cc1OC)C(=O)NC(c2ccc(cc2)F)NC(=O)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C25H25FN2O6/c1-31-19-11-7-16(13-21(19)33-3)24(29)27-23(15-5-9-18(26)10-6-15)28-25(30)17-8-12-20(32-2)22(14-17)34-4/h5-14,23H,1-4H3,(H,27,29)(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,34,10,32,16,20,5,26,17,19,4,27,7,30,15,6,25,18,3,28,8,29,14,11,23,21,13,22,12,24,2,33,9,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)(21,22)(24,25)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/rA:34nCOCCCCCCOCCONCCCCCCCFNCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s14;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25FN2O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.66381 |
Area: | 710.527 |
Solvation: | -11.0994 |
Coulombic: | -74.3431 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 468.474 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.88 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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