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Chemical ID: 6621288
Chemical ID:
6621288
Name [?]:
[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-chlorobenzoate
SMILES [?]:
CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C27H27ClN2O6/c1-3-4-15-34-22-10-12-23(13-11-22)35-18-26(31)30-29-17-19-5-14-24(25(16-19)33-2)36-27(32)20-6-8-21(28)9-7-20/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,26,2,3,20,31,35,32,34,7,11,8,10,21,4,24,18,13,19,30,33,6,9,22,23,14,28,36,17,16,15,29,25,5,12,27/E:(6,7)(8,9)(10,11)(12,13)/rA:36nCCCCOCCCCCCOCCONNCCCCCCCOCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27ClN2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5531 |
Area: | 810.75 |
Solvation: | -8.71569 |
Coulombic: | -61.3531 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.966 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.71 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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