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Chemical ID: 4130215
Chemical ID:
4130215
Name [?]:
[4-[[2-(4-allyl-2-methoxy-phenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 4-chlorobenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3OC)CC=C
InChi [?]:
InChI=1/C28H27ClN2O6/c1-4-6-19-7-13-23(25(15-19)34-3)36-18-27(32)31-30-17-20-8-14-24(26(16-20)35-5-2)37-28(33)21-9-11-22(29)12-10-21/h4,7-17H,1,5-6,18H2,2-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:37,1,34,36,2,35,29,7,14,18,15,17,28,8,31,5,20,25,30,6,13,16,27,9,32,4,23,11,19,21,22,24,12,33,3,26,10/E:(9,10)(11,12)/rA:37nCCOCCCCCCOCOCCCCCCClCNNCOCOCCCCCCOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s32;s33;s30;s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27ClN2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8279 |
Area: | 825.533 |
Solvation: | -9.81047 |
Coulombic: | -62.0757 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 522.977 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.81 |
LogP (Chemaxon): | 5.65 |
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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