ChemDB: Chemical Search
Download
Chemical ID: 4182533
Chemical ID:
4182533
Name [?]:
2,3-bis(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILES [?]:
COc1ccc(cc1OC)C=C(C#N)c2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C19H19NO4/c1-21-16-7-5-13(10-18(16)23-3)9-15(12-20)14-6-8-17(22-2)19(11-14)24-4/h5-11H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,10,22,5,16,4,17,11,7,20,13,6,15,12,3,18,8,19,14,2,23,9,21/rA:24nCOCCCCCCOCCCCNCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;t13;s12;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19NO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.15987 |
Area: | 546.678 |
Solvation: | -8.50708 |
Coulombic: | -31.8064 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 325.358 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.0 |
LogP (Chemaxon): | 2.97 |
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 |
---|