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Chemical ID: 6649966
Chemical ID:
6649966
Name [?]:
[4-[[2-(4-isopropylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C26H26N2O4/c1-18(2)21-10-14-23(15-11-21)31-17-25(29)28-27-16-20-6-12-24(13-7-20)32-26(30)22-8-4-19(3)5-9-22/h4-16,18H,17H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:31,32,1,3,7,13,15,4,6,26,28,12,16,25,29,17,22,30,2,14,27,5,24,11,20,8,18,19,21,9,23,10/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:32nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6465 |
Area: | 714.508 |
Solvation: | -6.21617 |
Coulombic: | -47.5495 |
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: | 7.02 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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