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Chemical ID: 4128846
Chemical ID:
4128846
Name [?]:
[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C28H30N2O6/c1-3-5-18-34-24-14-16-25(17-15-24)35-20-27(31)30-29-19-21-6-10-26(11-7-21)36-28(32)22-8-12-23(13-9-22)33-4-2/h6-17,19H,3-5,18,20H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,36,2,35,3,20,24,29,33,21,23,30,32,7,11,8,10,4,18,13,19,28,31,6,9,22,14,26,17,16,15,27,34,5,12,25/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:36nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCOCC/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;s31;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6213 |
Area: | 808.281 |
Solvation: | -8.58569 |
Coulombic: | -60.6746 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 490.548 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.78 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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