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Chemical ID: 6644280
Chemical ID:
6644280
Name [?]:
[4-[[2-(5-isopropyl-2-methyl-phenoxy)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
Cc1ccc(cc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3)C(C)C
InChi [?]:
InChI=1/C26H26N2O4/c1-18(2)22-12-9-19(3)24(15-22)31-17-25(29)28-27-16-20-10-13-23(14-11-20)32-26(30)21-7-5-4-6-8-21/h4-16,18H,17H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:31,32,1,27,26,28,25,29,3,16,20,4,17,19,6,14,9,30,2,15,24,5,18,7,10,22,13,12,11,23,8,21/E:(1,2)(5,6)(7,8)(10,11)(13,14)/rA:32nCCCCCCCOCCONNCCCCCCCOCOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s5;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7166 |
Area: | 711.104 |
Solvation: | -6.06097 |
Coulombic: | -47.8267 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 430.496 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.81 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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