Chemical ID: 6926429

COCCOC(=O)C1=C(OC2=C(C1c3ccc(cc3)OC(F)(F)F)C(=O)CCC2)N
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

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Experimental Annotations

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Descriptor Annotations

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