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Chemical ID: 6646811
Chemical ID:
6646811
Name [?]:
[4-[[2-(5-isopropyl-2-methyl-phenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3cc(ccc3C)C(C)C
InChi [?]:
InChI=1/C28H30N2O5/c1-18(2)23-12-8-20(4)25(15-23)34-17-27(31)30-29-16-21-9-13-24(26(14-21)33-5)35-28(32)22-10-6-19(3)7-11-22/h6-16,18H,17H2,1-5H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:34,35,1,32,18,3,7,30,13,4,6,29,12,15,27,19,24,33,2,31,14,5,28,11,26,16,22,8,20,21,23,9,17,25,10/E:(1,2)(6,7)(10,11)/rA:35nCCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s17;s14;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s31;s28;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7782 |
Area: | 767.072 |
Solvation: | -7.3986 |
Coulombic: | -54.6583 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 474.548 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.89 |
LogP (Chemaxon): | 6.12 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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