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Chemical ID: 6628264
Chemical ID:
6628264
Name [?]:
[4-[[2-(4-allyl-2-methoxy-phenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] benzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccc(cc3OC)CC=C
InChi [?]:
InChI=1/C28H28N2O6/c1-4-9-20-12-14-23(25(16-20)33-3)35-19-27(31)30-29-18-21-13-15-24(26(17-21)34-5-2)36-28(32)22-10-7-6-8-11-22/h4,6-8,10-18H,1,5,9,19H2,2-3H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:36,1,33,35,2,16,15,17,34,14,18,28,7,27,8,30,5,19,24,29,6,13,26,9,31,4,22,11,20,21,23,12,32,3,25,10/E:(7,8)(10,11)/rA:36nCCOCCCCCCOCOCCCCCCCNNCOCOCCCCCCOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s31;s32;s29;s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96158 |
Area: | 788.101 |
Solvation: | -9.74095 |
Coulombic: | -62.2101 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 488.532 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.19 |
LogP (Chemaxon): | 5.13 |
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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