ChemDB: Chemical Search
Download
Chemical ID: 6875917
Chemical ID:
6875917
Name [?]:
isopropyl 2-[4-[(4-butylphenyl)carbamoyl]phenoxy]acetate
SMILES [?]:
CCCCc1ccc(cc1)NC(=O)c2ccc(cc2)OCC(=O)OC(C)C
InChi [?]:
InChI=1/C22H27NO4/c1-4-5-6-17-7-11-19(12-8-17)23-22(25)18-9-13-20(14-10-18)26-15-21(24)27-16(2)3/h7-14,16H,4-6,15H2,1-3H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,26,27,2,3,4,6,10,15,19,7,9,16,18,21,25,5,14,8,17,22,12,11,23,13,20,24/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:27nCCCCCCCCCCNCOCCCCCCOCCOOCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s22;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27NO4 |
All Atoms: | 54 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8532 |
Area: | 649.59 |
Solvation: | -4.38657 |
Coulombic: | -49.8614 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 369.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.53 |
LogP (Chemaxon): | 4.84 |
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 |
---|