ChemDB: Chemical Search
Download
Chemical ID: 6877356
Chemical ID:
6877356
Name [?]:
isobutyl 4-[3-(4-isopropoxy-3-methoxy-phenyl)prop-2-enoylamino]benzoate
SMILES [?]:
CC(C)COC(=O)c1ccc(cc1)NC(=O)C=Cc2ccc(c(c2)OC)OC(C)C
InChi [?]:
InChI=1/C24H29NO5/c1-16(2)15-29-24(27)19-8-10-20(11-9-19)25-23(26)13-7-18-6-12-21(30-17(3)4)22(14-18)28-5/h6-14,16-17H,15H2,1-5H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,29,30,26,20,18,9,13,10,12,21,17,24,4,2,28,19,8,11,22,23,15,6,14,16,7,25,5,27/E:(1,2)(3,4)(8,9)(10,11)/rA:30nCCCCOCOCCCCCCNCOCCCCCCCCOCOCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29NO5 |
All Atoms: | 59 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7518 |
Area: | 676.221 |
Solvation: | -6.15372 |
Coulombic: | -56.4315 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 411.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.72 |
LogP (Chemaxon): | 4.7 |
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 |
---|