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Chemical ID: 4129578
Chemical ID:
4129578
Name [?]:
[4-[[2-(4-benzyloxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)OCc4ccccc4
InChi [?]:
InChI=1/C31H28N2O6/c1-2-36-26-14-10-25(11-15-26)31(35)39-29-12-8-23(9-13-29)20-32-33-30(34)22-38-28-18-16-27(17-19-28)37-21-24-6-4-3-5-7-24/h3-20H,2,21-22H2,1H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,2,37,36,38,35,39,15,17,6,8,14,18,5,9,28,30,27,31,19,33,24,16,34,7,4,29,26,13,22,10,20,21,23,11,3,32,25,12/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:39nCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;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: | 11.9832 |
Area: | 845.032 |
Solvation: | -9.14264 |
Coulombic: | -61.692 |
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: | 7.14 |
LogP (Chemaxon): | 5.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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