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Chemical ID: 6644004
Chemical ID:
6644004
Name [?]:
[4-[2-(4-benzyloxyphenoxy)propanoylaminoiminomethyl]-2-methoxy-phenyl] benzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccccc2)Oc3ccc(cc3)OCc4ccccc4
InChi [?]:
InChI=1/C31H28N2O6/c1-22(38-27-16-14-26(15-17-27)37-21-23-9-5-3-6-10-23)30(34)33-32-20-24-13-18-28(29(19-24)36-2)39-31(35)25-11-7-4-8-12-25/h3-20,22H,21H2,1-2H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,15,37,22,36,38,21,23,35,39,20,24,9,28,30,27,31,10,13,7,33,2,34,8,19,29,26,11,12,3,17,6,5,4,18,14,32,25,16/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:39cCCCONNCCCCCCCOCOCOCCCCCCOCCCCCCOCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;d17;s17;s19;d20;s21;d22;d19s23;s2;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: | 1 |
ZAP Information [?]
Total: | 11.8255 |
Area: | 822.892 |
Solvation: | -8.7468 |
Coulombic: | -63.594 |
Bond Count [?]
All: | 42 |
Single: | 27 |
Double: | 15 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 524.564 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.98 |
LogP (Chemaxon): | 6.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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