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Chemical ID: 4823580
Chemical ID:
4823580
Name [?]:
[3-[[2-(4-isopropylphenoxy)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
CC(C)c1ccc(cc1)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccccc3
InChi [?]:
InChI=1/C25H24N2O4/c1-18(2)20-11-13-22(14-12-20)30-17-24(28)27-26-16-19-7-6-10-23(15-19)31-25(29)21-8-4-3-5-9-21/h3-16,18H,17H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,3,29,28,30,19,18,27,31,20,5,9,6,8,22,16,11,2,17,4,26,7,21,12,24,15,14,13,25,10,23/E:(1,2)(4,5)(8,9)(11,12)(13,14)/rA:31nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2061 |
Area: | 693.229 |
Solvation: | -6.12461 |
Coulombic: | -47.829 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 416.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.58 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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