ChemDB: Chemical Search
Download
Chemical ID: 7021218
Chemical ID:
7021218
Name [?]:
[4-[2-(4-chloro-2-methyl-phenoxy)propanoylaminoiminomethyl]-2-methoxy-phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
Cc1cc(ccc1OC(C)C(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(c(c3)OC)OC)Cl
InChi [?]:
InChI=1/C27H27ClN2O7/c1-16-12-20(28)8-11-21(16)36-17(2)26(31)30-29-15-18-6-9-23(24(13-18)34-4)37-27(32)19-7-10-22(33-3)25(14-19)35-5/h6-15,17H,1-5H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,10,36,23,34,17,28,5,18,29,6,3,21,32,15,2,9,16,27,4,7,30,19,20,31,11,25,37,14,13,12,26,35,22,33,8,24/rA:37cCCCCCCCOCCCONNCCCCCCCOCOCOCCCCCCOCOCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s9;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s30;s35;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27ClN2O7 |
All Atoms: | 64 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.42647 |
Area: | 808.743 |
Solvation: | -10.7921 |
Coulombic: | -66.8012 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 526.965 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.76 |
LogP (Chemaxon): | 5.01 |
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 |
---|