Chemical ID: 6159059

CCOc1cc(cc(c1OC)Br)C2C(=CN(C=C2C(=O)OCC)C(C)C)C(=O)OCC
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

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Descriptor Annotations

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