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Chemical ID: 6629550
Chemical ID:
6629550
Name [?]:
[2-ethoxy-4-[[2-(2-isopropyl-5-methyl-phenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3cc(ccc3C(C)C)C
InChi [?]:
InChI=1/C31H36N2O6/c1-6-16-37-25-12-10-24(11-13-25)31(35)39-27-15-9-23(18-29(27)36-7-2)19-32-33-30(34)20-38-28-17-22(5)8-14-26(28)21(3)4/h8-15,17-19,21H,6-7,16,20H2,1-5H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,22,37,38,39,2,21,33,16,7,9,6,10,34,15,3,31,18,23,28,36,32,17,8,5,35,14,30,19,26,11,24,25,27,12,20,4,29,13/E:(3,4)(10,11)(12,13)/rA:39nCCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s17;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;s36;s36;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H36N2O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0658 |
Area: | 862.783 |
Solvation: | -8.50377 |
Coulombic: | -61.8912 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 532.627 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 7.57 |
LogP (Chemaxon): | 6.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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