Chemical ID: 4443036

CC(C)N1C=C(C(C(=C1)C(=O)OC)c2ccc(cc2)OCc3ccccc3)C(=O)OC
Chemical ID:
4443036
Name [?]:
dimethyl 4-(4-benzyloxyphenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylate
SMILES [?]:
CC(C)N1C=C(C(C(=C1)C(=O)OC)c2ccc(cc2)OCc3ccccc3)C(=O)OC
InChi [?]:
InChI=1/C25H27NO5/c1-17(2)26-14-21(24(27)29-3)23(22(15-26)25(28)30-4)19-10-12-20(13-11-19)31-16-18-8-6-5-7-9-18/h5-15,17,23H,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,13,31,25,24,26,23,27,15,19,16,18,9,5,21,2,22,14,17,8,6,7,10,28,4,11,29,12,30,20/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)(24,25)(27,28)(29,30)/rA:31nCCCNCCCCCCOOCCCCCCCOCCCCCCCCOOC/rB:s1;s2;s2;s4;d5;s6;s7;s4d8;s8;d10;s10;s12;s7;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;d23;s24;d25;d22s26;s6;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27NO5
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.8468
Area:645.693
Solvation:-4.29555
Coulombic:-54.0896
Bond Count [?]
All:33
Single:23
Double:10
Rotors:9
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:421.486
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.82
LogP (Chemaxon):3.8

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Experimental Annotations

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Descriptor Annotations

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