ChemDB: Chemical Search
Download
Chemical ID: 4109492
Chemical ID:
4109492
Name [?]:
ethyl 2-cyano-3-[3-methoxy-4-[3-(p-tolyl)prop-2-enoyloxy]phenyl]-prop-2-enoate
SMILES [?]:
CCOC(=O)C(=Cc1ccc(c(c1)OC)OC(=O)C=Cc2ccc(cc2)C)C#N
InChi [?]:
InChI=1/C23H21NO5/c1-4-28-23(26)19(15-24)13-18-9-11-20(21(14-18)27-3)29-22(25)12-10-17-7-5-16(2)6-8-17/h5-14H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,15,2,23,25,22,26,9,20,10,19,7,13,28,24,21,8,6,11,12,17,4,29,18,5,14,3,16/E:(5,6)(7,8)/rA:29nCCOCOCCCCCCCCOCOCOCCCCCCCCCCN/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s24;s6;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21NO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.99039 |
Area: | 613.5 |
Solvation: | -5.34712 |
Coulombic: | -50.0793 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 391.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.41 |
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 |
---|