ChemDB: Chemical Search
Download
Chemical ID: 6850577
Chemical ID:
6850577
Name [?]:
methyl 3-[4-(4-propylphenoxy)butanoylamino]benzoate
SMILES [?]:
CCCc1ccc(cc1)OCCCC(=O)Nc2cccc(c2)C(=O)OC
InChi [?]:
InChI=1/C21H25NO4/c1-3-6-16-10-12-19(13-11-16)26-14-5-9-20(23)22-18-8-4-7-17(15-18)21(24)25-2/h4,7-8,10-13,15H,3,5-6,9,14H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,2,19,12,3,20,18,13,5,9,6,8,11,22,4,21,17,7,14,23,16,15,24,25,10/E:(10,11)(12,13)/rA:26nCCCCCCCCCOCCCCONCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO4 |
All Atoms: | 51 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9762 |
Area: | 626.548 |
Solvation: | -4.68749 |
Coulombic: | -47.8907 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 355.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.6 |
LogP (Chemaxon): | 4.12 |
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 |
---|