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Chemical ID: 6155145
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
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Experimental Annotations
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Descriptor Annotations
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