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Chemical ID: 4128459
Chemical ID:
4128459
Name [?]:
[4-[[2-(2-chlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3Cl
InChi [?]:
InChI=1/C27H27ClN2O6/c1-3-4-15-34-21-12-10-20(11-13-21)27(32)36-24-14-9-19(16-25(24)33-2)17-29-30-26(31)18-35-23-8-6-5-7-22(23)28/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,22,2,3,33,32,34,31,17,8,10,7,11,16,4,19,23,28,18,9,6,35,30,15,20,26,12,36,24,25,27,13,21,5,29,14/E:(10,11)(12,13)/rA:36nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27ClN2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.048 |
Area: | 803.376 |
Solvation: | -9.03635 |
Coulombic: | -61.5837 |
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
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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