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Chemical ID: 4225935
Chemical ID:
4225935
Name [?]:
diethyl 2,6-dimethyl-4-styryl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES [?]:
CCOC(=O)C1=C(NC(=C(C1C=Cc2ccccc2)C(=O)OCC)C)C
InChi [?]:
InChI=1/C21H25NO4/c1-5-25-20(23)18-14(3)22-15(4)19(21(24)26-6-2)17(18)13-12-16-10-8-7-9-11-16/h7-13,17,22H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,26,25,2,23,17,16,18,15,19,13,12,7,9,14,11,6,10,4,20,8,5,21,3,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(18,19)(20,21)(23,24)(25,26)/rA:26nCCOCOCCNCCCCCCCCCCCCOOCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;w12;s13;s14;d15;s16;d17;d14s18;s10;d20;s20;s22;s23;s9;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0999 |
Area: | 544.058 |
Solvation: | -2.50159 |
Coulombic: | -51.9332 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 355.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.35 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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