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Chemical ID: 6629637
Chemical ID:
6629637
Name [?]:
[2-ethoxy-4-[[2-(3-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3cccc(c3)C
InChi [?]:
InChI=1/C27H28N2O6/c1-4-32-22-12-10-21(11-13-22)27(31)35-24-14-9-20(16-25(24)33-5-2)17-28-29-26(30)18-34-23-8-6-7-19(3)15-23/h6-17H,4-5,18H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,21,35,2,20,31,32,30,15,6,8,5,9,14,34,17,22,27,33,16,7,4,29,13,18,25,10,23,24,26,11,3,19,28,12/E:(10,11)(12,13)/rA:35nCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s16;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.591 |
Area: | 771.194 |
Solvation: | -8.68882 |
Coulombic: | -60.7588 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 476.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.02 |
LogP (Chemaxon): | 4.89 |
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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