Chemical ID: 7129724

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)c3ccc(cc3)C(F)(F)F)C(=O)OCC4CCCO4
Chemical ID:
7129724
Name [?]:
tetrahydrofuran-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILES [?]:
CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)c3ccc(cc3)C(F)(F)F)C(=O)OCC4CCCO4
InChi [?]:
InChI=1/C25H28F3NO4/c1-14-20(23(31)33-13-17-5-4-10-32-17)21(15-6-8-16(9-7-15)25(26,27)28)22-18(29-14)11-24(2,3)12-19(22)30/h6-9,11,17,21-22,29H,4-5,10,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,14,31,30,16,20,17,19,32,10,8,28,2,15,18,29,11,6,3,4,5,25,9,21,22,23,24,12,7,26,33,27/E:(2,3)(6,7)(8,9)(26,27,28)/rA:33cCCCCCCOCCCCNCCCCCCCCCFFFCOOCCCCCO/rB:s1;d2;s3;s4;s5;d6;s6;s8;s9;s5d10;s2s11;s9;s9;s4;s15;d16;s17;d18;d15s19;s18;s21;s21;s21;s3;d25;s25;s27;s28;s29;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H28F3NO4
All Atoms:61
Heavy Atoms:33
Chiral Atoms:3
ZAP Information [?]
Total:10.3865
Area:614.375
Solvation:-4.97289
Coulombic:-64.7927
Bond Count [?]
All:36
Single:29
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:463.489
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.02
LogP (Chemaxon):2.97

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Experimental Annotations

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Descriptor Annotations

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