ChemDB: Chemical Search
Download
Chemical ID: 5378469
Chemical ID:
5378469
Name [?]:
(3,4-dimethylphenyl)carbamoylmethyl 4-pentoxybenzoate
SMILES [?]:
CCCCCOc1ccc(cc1)C(=O)OCC(=O)Nc2ccc(c(c2)C)C
InChi [?]:
InChI=1/C22H27NO4/c1-4-5-6-13-26-20-11-8-18(9-12-20)22(25)27-15-21(24)23-19-10-7-16(2)17(3)14-19/h7-12,14H,4-6,13,15H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,26,2,3,4,22,9,11,21,8,12,5,25,16,23,24,10,20,7,17,13,19,18,14,6,15/E:(8,9)(11,12)/rA:27nCCCCCOCCCCCCCOOCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27NO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7645 |
Area: | 646.825 |
Solvation: | -4.40617 |
Coulombic: | -49.2538 |
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: | 5.4 |
LogP (Chemaxon): | 4.96 |
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 |
---|