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Chemical ID: 6647295
Chemical ID:
6647295
Name [?]:
[4-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]-2-methoxy-phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H29ClN2O6/c1-4-5-16-35-23-11-7-21(8-12-23)28(33)37-25-15-6-20(17-26(25)34-3)18-30-31-27(32)19(2)36-24-13-9-22(29)10-14-24/h6-15,17-19H,4-5,16H2,1-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,29,22,2,3,17,8,10,33,35,7,11,32,36,16,4,19,23,28,18,9,34,6,31,15,20,26,12,37,24,25,27,13,21,5,30,14/E:(7,8)(9,10)(11,12)(13,14)/rA:37cCCCCOCCCCCCCOOCCCCCCOCCNNCOCCOCCCCCCCl/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;s28;s30;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29ClN2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0876 |
Area: | 813.01 |
Solvation: | -8.23768 |
Coulombic: | -62.563 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 524.992 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 7.24 |
LogP (Chemaxon): | 6.0 |
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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