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Chemical ID: 7021161
Chemical ID:
7021161
Name [?]:
[2-ethoxy-4-[[2-(2-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)COc3ccccc3C
InChi [?]:
InChI=1/C28H30N2O8/c1-6-36-23-13-19(16-29-30-26(31)17-37-21-10-8-7-9-18(21)2)11-12-22(23)38-28(32)20-14-24(33-3)27(35-5)25(15-20)34-4/h7-16H,6,17H2,1-5H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,38,20,24,22,2,35,34,36,33,7,8,5,18,14,25,30,37,6,13,32,9,4,17,15,28,16,11,26,27,29,12,19,23,21,3,31,10/E:(3,4)(14,15)(24,25)(33,34)/rA:38nCCOCCCCCCOCOCCCCCCOCOCOCCNNCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s15;s23;s6;w25;s26;s27;d28;s28;s30;s31;s32;d33;s34;d35;d32s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O8 |
All Atoms: | 68 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49666 |
Area: | 816.501 |
Solvation: | -11.9159 |
Coulombic: | -73.5245 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 522.547 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 4.82 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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