ChemDB: Chemical Search
Download
Chemical ID: 4158686
Chemical ID:
4158686
Name [?]:
ethyl 2-cyano-3-[3-ethoxy-4-[3-(3-methoxy-4-propoxy-phenyl)prop-2-enoyloxy]phenyl]-prop-2-enoate
SMILES [?]:
CCCOc1ccc(cc1OC)C=CC(=O)Oc2ccc(cc2OCC)C=C(C#N)C(=O)OCC
InChi [?]:
InChI=1/C27H29NO7/c1-5-14-34-22-11-8-19(16-24(22)31-4)10-13-26(29)35-23-12-9-20(17-25(23)32-6-2)15-21(18-28)27(30)33-7-3/h8-13,15-17H,5-7,14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,35,12,2,25,34,7,20,13,6,19,14,3,27,9,22,29,8,21,28,5,18,10,23,15,31,30,16,32,11,24,33,4,17/rA:35nCCCOCCCCCCOCCCCOOCCCCCCOCCCCCNCOOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s24;s25;s21;w27;s28;t29;s28;d31;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29NO7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2387 |
Area: | 772.396 |
Solvation: | -8.07123 |
Coulombic: | -64.462 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 2 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 479.522 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 5.06 |
LogP (Chemaxon): | 4.59 |
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 |
---|