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Chemical ID: 6647513
Chemical ID:
6647513
Name [?]:
[4-[[2-(4-ethylphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)CC
InChi [?]:
InChI=1/C29H32N2O6/c1-4-6-17-35-24-14-10-23(11-15-24)29(33)37-26-16-9-22(18-27(26)34-3)19-30-31-28(32)20-36-25-12-7-21(5-2)8-13-25/h7-16,18-19H,4-6,17,20H2,1-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,37,22,2,36,3,32,34,17,8,10,31,35,7,11,16,4,19,23,28,33,18,9,6,30,15,20,26,12,24,25,27,13,21,5,29,14/E:(7,8)(10,11)(12,13)(14,15)/rA:37nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCC/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;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8257 |
Area: | 821.549 |
Solvation: | -8.71297 |
Coulombic: | -61.6 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 504.574 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.99 |
LogP (Chemaxon): | 5.81 |
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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