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Chemical ID: 6631121
Chemical ID:
6631121
Name [?]:
[4-[2-(4-benzyloxyphenoxy)propanoylaminoiminomethyl]phenyl] 2-fluorobenzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2F)Oc3ccc(cc3)OCc4ccccc4
InChi [?]:
InChI=1/C30H25FN2O5/c1-21(37-25-17-15-24(16-18-25)36-20-23-7-3-2-4-8-23)29(34)33-32-19-22-11-13-26(14-12-22)38-30(35)27-9-5-6-10-28(27)31/h2-19,21H,20H2,1H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,36,35,37,19,20,34,38,18,21,9,13,10,12,27,29,26,30,7,32,2,8,33,28,25,11,17,22,3,15,23,6,5,4,16,31,24,14/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:38cCCCONNCCCCCCCOCOCCCCCCFOCCCCCCOCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s2;s24;s25;d26;s27;d28;d25s29;s28;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H25FN2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1694 |
Area: | 796.78 |
Solvation: | -8.75006 |
Coulombic: | -58.6388 |
Bond Count [?]
All: | 41 |
Single: | 26 |
Double: | 15 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 512.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.49 |
LogP (Chemaxon): | 6.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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