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Chemical ID: 6159059
Chemical ID:
6159059
Name [?]:
diethyl 4-(3-bromo-5-ethoxy-4-methoxy-phenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylate
SMILES [?]:
CCOc1cc(cc(c1OC)Br)C2C(=CN(C=C2C(=O)OCC)C(C)C)C(=O)OCC
InChi [?]:
InChI=1/C23H30BrNO6/c1-7-29-19-11-15(10-18(24)21(19)28-6)20-16(22(26)30-8-2)12-25(14(4)5)13-17(20)23(27)31-9-3/h10-14,20H,7-9H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,23,31,25,26,11,2,22,30,7,5,17,15,24,6,18,14,8,4,13,9,19,27,12,16,20,28,10,3,21,29/E:(2,3)(4,5)(8,9)(12,13)(16,17)(22,23)(26,27)(30,31)/rA:31nCCOCCCCCCOCBrCCCNCCCOOCCCCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8;s6;s13;d14;s15;s16;s13d17;s18;d19;s19;s21;s22;s16;s24;s24;s14;d27;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30BrNO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9909 |
Area: | 635.536 |
Solvation: | -4.89747 |
Coulombic: | -60.0497 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 496.391 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.82 |
LogP (Chemaxon): | 3.59 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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