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Chemical ID: 6629576
Chemical ID:
6629576
Name [?]:
[2-ethoxy-4-[(4-ethoxybenzoyl)aminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C27H28N2O6/c1-4-32-22-12-8-20(9-13-22)26(30)29-28-18-19-7-16-24(25(17-19)34-6-3)35-27(31)21-10-14-23(15-11-21)33-5-2/h7-18H,4-6H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,35,23,2,34,22,16,6,8,28,32,5,9,29,31,17,20,14,15,7,27,4,30,18,19,10,25,13,12,11,26,3,33,21,24/E:(8,9)(10,11)(12,13)(14,15)/rA:35nCCOCCCCCCCONNCCCCCCCOCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s22;s18;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5036 |
Area: | 759.469 |
Solvation: | -7.48313 |
Coulombic: | -61.9372 |
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: | 6.24 |
LogP (Chemaxon): | 4.74 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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