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Chemical ID: 4131336
Chemical ID:
4131336
Name [?]:
[2-ethoxy-4-[[4-(p-tolylmethoxy)benzoyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)c3ccc(cc3)OCc4ccc(cc4)C
InChi [?]:
InChI=1/C31H28N2O5/c1-3-36-29-19-24(13-18-28(29)38-31(35)26-7-5-4-6-8-26)20-32-33-30(34)25-14-16-27(17-15-25)37-21-23-11-9-22(2)10-12-23/h4-20H,3,21H2,1-2H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,38,2,16,15,17,14,18,34,36,33,37,7,25,29,26,28,8,5,19,31,35,32,6,24,13,27,9,4,22,11,20,21,23,12,3,30,10/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:38nCCOCCCCCCOCOCCCCCCCNNCOCCCCCCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;s31;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H28N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3578 |
Area: | 799.809 |
Solvation: | -6.63738 |
Coulombic: | -57.3127 |
Bond Count [?]
All: | 41 |
Single: | 26 |
Double: | 15 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 508.565 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.63 |
LogP (Chemaxon): | 6.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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