Chemical ID: 4225935

CCOC(=O)C1=C(NC(=C(C1C=Cc2ccccc2)C(=O)OCC)C)C
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

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Experimental Annotations

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Descriptor Annotations

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