ChemDB: Chemical Search
Download
Chemical ID: 6900523
Chemical ID:
6900523
Name [?]:
1-[(4-chlorophenyl)carbamoyl]ethyl 4-hexoxybenzoate
SMILES [?]:
CCCCCCOc1ccc(cc1)C(=O)OC(C)C(=O)Nc2ccc(cc2)Cl
InChi [?]:
InChI=1/C22H26ClNO4/c1-3-4-5-6-15-27-20-13-7-17(8-14-20)22(26)28-16(2)21(25)24-19-11-9-18(23)10-12-19/h7-14,16H,3-6,15H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,18,2,3,4,5,10,12,24,26,23,27,9,13,6,17,11,25,22,8,19,14,28,21,20,15,7,16/E:(7,8)(9,10)(11,12)(13,14)/rA:28cCCCCCCOCCCCCCCOOCCCONCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s17;s17;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26ClNO4 |
All Atoms: | 54 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1022 |
Area: | 688.799 |
Solvation: | -4.11776 |
Coulombic: | -50.9201 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 403.899 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.25 |
LogP (Chemaxon): | 5.48 |
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 |
---|