Chemical ID: 6155145

CC(C)N1C=C(C(C(=C1)C(=O)OC)c2cc(c(c(c2)Br)OC)OC)C(=O)OC
Chemical ID:
6155145
Name [?]:
dimethyl 4-(3-bromo-4,5-dimethoxy-phenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylate
SMILES [?]:
CC(C)N1C=C(C(C(=C1)C(=O)OC)c2cc(c(c(c2)Br)OC)OC)C(=O)OC
InChi [?]:
InChI=1/C20H24BrNO6/c1-11(2)22-9-13(19(23)27-5)17(14(10-22)20(24)28-6)12-7-15(21)18(26-4)16(8-12)25-3/h7-11,17H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,24,22,13,28,19,15,9,5,2,14,8,6,18,16,7,17,10,25,20,4,11,26,23,21,12,27/E:(1,2)(5,6)(9,10)(13,14)(19,20)(23,24)(27,28)/rA:28nCCCNCCCCCCOOCCCCCCCBrOCOCCOOC/rB:s1;s2;s2;s4;d5;s6;s7;s4d8;s8;d10;s10;s12;s7;s14;d15;s16;d17;d14s18;s18;s17;s21;s16;s23;s6;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H24BrNO6
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.43404
Area:585.787
Solvation:-5.21064
Coulombic:-59.1491
Bond Count [?]
All:29
Single:22
Double:7
Rotors:8
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:454.312
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.56
LogP (Chemaxon):2.57

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue