ChemDB: Chemical Search
Download
Chemical ID: 4130668
Chemical ID:
4130668
Name [?]:
[4-[2-(3-chlorophenoxy)propanoylaminoiminomethyl]-2-ethoxy-phenyl] 4-methoxybenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)OC)C=NNC(=O)C(C)Oc3cccc(c3)Cl
InChi [?]:
InChI=1/C26H25ClN2O6/c1-4-33-24-14-18(8-13-23(24)35-26(31)19-9-11-21(32-3)12-10-19)16-28-29-25(30)17(2)34-22-7-5-6-20(27)15-22/h5-17H,4H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,27,20,2,31,32,30,7,14,18,15,17,8,5,34,21,26,6,13,33,16,29,9,4,24,11,35,22,23,25,12,19,3,28,10/E:(9,10)(11,12)/rA:35cCCOCCCCCCOCOCCCCCCOCCNNCOCCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s6;w21;s22;s23;d24;s24;s26;s26;s28;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25ClN2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0407 |
Area: | 772.508 |
Solvation: | -8.27202 |
Coulombic: | -61.7614 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 496.939 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.31 |
LogP (Chemaxon): | 5.14 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|