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Chemical ID: 6646784
Chemical ID:
6646784
Name [?]:
[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C30H28N2O5/c1-2-3-19-35-24-15-17-25(18-16-24)36-21-29(33)32-31-20-22-11-13-26(14-12-22)37-30(34)28-10-6-8-23-7-4-5-9-27(23)28/h4-18,20H,2-3,19,21H2,1H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,2,3,36,35,30,37,31,34,29,20,24,21,23,7,11,8,10,4,18,13,19,32,6,9,22,33,28,14,26,17,16,15,27,5,12,25/E:(11,12)(13,14)(15,16)(17,18)/rA:37nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;d29;s30;d31;d28s32;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H28N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5127 |
Area: | 796.29 |
Solvation: | -7.39459 |
Coulombic: | -55.3613 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 496.554 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.71 |
LogP (Chemaxon): | 6.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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