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Chemical ID: 6628285
Chemical ID:
6628285
Name [?]:
[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] benzoate
SMILES [?]:
CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccccc3
InChi [?]:
InChI=1/C28H30N2O6/c1-3-5-17-34-23-12-14-24(15-13-23)35-20-27(31)30-29-19-21-11-16-25(26(18-21)33-4-2)36-28(32)22-9-7-6-8-10-22/h6-16,18-19H,3-5,17,20H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,27,2,26,3,34,33,35,32,36,20,7,11,8,10,21,4,24,18,13,19,31,6,9,22,23,14,29,17,16,15,30,25,5,12,28/E:(7,8)(9,10)(12,13)(14,15)/rA:36nCCCCOCCCCCCOCCONNCCCCCCCOCCOCOCCCCCC/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;s26;s22;s28;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.508 |
Area: | 802.616 |
Solvation: | -8.55741 |
Coulombic: | -61.7552 |
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: | 6.51 |
LogP (Chemaxon): | 5.29 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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