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Chemical ID: 6629771
Chemical ID:
6629771
Name [?]:
[4-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]-2-ethoxy-phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)C(C)Oc3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H29ClN2O6/c1-4-16-35-23-11-7-21(8-12-23)28(33)37-25-15-6-20(17-26(25)34-5-2)18-30-31-27(32)19(3)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:1,22,29,2,21,16,7,9,33,35,6,10,32,36,15,3,18,23,28,17,8,34,5,31,14,19,26,11,37,24,25,27,12,20,4,30,13/E:(7,8)(9,10)(11,12)(13,14)/rA:37cCCCOCCCCCCCOOCCCCCCOCCCNNCOCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s17;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: | 12.3686 |
Area: | 818.273 |
Solvation: | -8.08821 |
Coulombic: | -62.5116 |
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: | 7.09 |
LogP (Chemaxon): | 5.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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