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Chemical ID: 6629795
Chemical ID:
6629795
Name [?]:
[4-[[2-(2-allylphenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccccc3CC=C
InChi [?]:
InChI=1/C29H30N2O6/c1-4-9-22-10-7-8-11-25(22)36-20-28(32)31-30-19-21-12-17-26(27(18-21)35-6-3)37-29(33)23-13-15-24(16-14-23)34-5-2/h4,7-8,10-19H,1,5-6,9,20H2,2-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:37,1,21,36,2,20,32,31,35,33,30,15,6,8,5,9,14,17,22,27,16,34,7,4,29,13,18,25,10,23,24,26,11,3,19,28,12/E:(13,14)(15,16)/rA:37nCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCCCC/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;s34;s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6313 |
Area: | 811.023 |
Solvation: | -8.64432 |
Coulombic: | -62.7117 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 502.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.67 |
LogP (Chemaxon): | 5.47 |
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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