ChemDB: Chemical Search
Download
Chemical ID: 6926429
Chemical ID:
6926429
Name [?]:
2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILES [?]:
COCCOC(=O)C1=C(OC2=C(C1c3ccc(cc3)OC(F)(F)F)C(=O)CCC2)N
InChi [?]:
InChI=1/C20H20F3NO6/c1-27-9-10-28-19(26)17-15(11-5-7-12(8-6-11)30-20(21,22)23)16-13(25)3-2-4-14(16)29-18(17)24/h5-8,15H,2-4,9-10,24H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,15,19,16,18,3,4,14,17,25,11,13,12,8,9,6,21,22,23,24,30,26,7,2,5,10,20/E:(5,6)(7,8)(21,22,23)/rA:30cCOCCOCOCCOCCCCCCCCCOCFFFCOCCCN/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;s10;d11;s8s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s21;s21;s12;d25;s25;s27;s11s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20F3NO6 |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.85227 |
Area: | 578.227 |
Solvation: | -5.6034 |
Coulombic: | -89.3629 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.371 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.93 |
LogP (Chemaxon): | 1.81 |
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 |
---|