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Chemical ID: 4379394
Chemical ID:
4379394
Name [?]:
diethyl 4-(4-butoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OCC
InChi [?]:
InChI=1/C23H31NO5/c1-6-9-14-29-18-12-10-17(11-13-18)21-19(22(25)27-7-2)15(4)24-16(5)20(21)23(26)28-8-3/h10-13,21,24H,6-9,14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,22,29,23,24,2,21,28,3,8,10,7,11,4,16,14,9,6,17,13,12,18,25,15,19,26,20,27,5/E:(2,3)(4,5)(7,8)(10,11)(12,13)(15,16)(19,20)(22,23)(25,26)(27,28)/rA:29nCCCCOCCCCCCCCCNCCCOOCCCCCOOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;s12d16;s17;d18;s18;s20;s21;s16;s14;s13;d25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31NO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9273 |
Area: | 621.872 |
Solvation: | -3.61952 |
Coulombic: | -58.0641 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 401.496 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.59 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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