ChemDB: Chemical Search
Download
Chemical ID: 4104991
Chemical ID:
4104991
Name [?]:
isopentyl 4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
SMILES [?]:
CC(C)CCOC(=O)c1ccc(cc1)NC(=O)C=Cc2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C23H27NO5/c1-16(2)13-14-29-23(26)18-7-9-19(10-8-18)24-22(25)12-6-17-5-11-20(27-3)21(15-17)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,29,27,21,19,10,14,11,13,22,18,4,5,25,2,20,9,12,23,24,16,7,15,17,8,28,26,6/E:(1,2)(7,8)(9,10)/rA:29nCCCCCOCOCCCCCCNCOCCCCCCCCOCOC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27NO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1142 |
Area: | 659.054 |
Solvation: | -6.36214 |
Coulombic: | -56.2153 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 397.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.62 |
LogP (Chemaxon): | 4.27 |
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 |
---|