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Chemical ID: 6627655
Chemical ID:
6627655
Name [?]:
[4-[[2-(4-benzyloxyphenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] benzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccc(cc3)OCc4ccccc4
InChi [?]:
InChI=1/C31H28N2O6/c1-2-36-29-19-24(13-18-28(29)39-31(35)25-11-7-4-8-12-25)20-32-33-30(34)22-38-27-16-14-26(15-17-27)37-21-23-9-5-3-6-10-23/h3-20H,2,21-22H2,1H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,2,37,16,36,38,15,17,35,39,14,18,7,28,30,27,31,8,5,19,33,24,34,6,13,29,26,9,4,22,11,20,21,23,12,3,32,25,10/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:39nCCOCCCCCCOCOCCCCCCCNNCOCOCCCCCCOCCCCCCC/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;s25;s26;d27;s28;d29;d26s30;s29;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H28N2O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8383 |
Area: | 834.817 |
Solvation: | -9.03212 |
Coulombic: | -62.8022 |
Bond Count [?]
All: | 42 |
Single: | 27 |
Double: | 15 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 524.564 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.87 |
LogP (Chemaxon): | 5.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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