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Chemical ID: 6514396
Chemical ID:
6514396
Name [?]:
ditert-butyl 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)C)c2ccc(cc2)C#N)C(=O)OC(C)(C)C
InChi [?]:
InChI=1/C24H30N2O4/c1-14-18(21(27)29-23(3,4)5)20(17-11-9-16(13-25)10-12-17)19(15(2)26-14)22(28)30-24(6,7)8/h9-12,20,26H,1-8H3
InChi Info:
AuxInfo=1/0/N:1,8,28,29,30,13,14,15,18,20,17,21,22,2,6,19,16,3,5,4,24,9,27,12,23,7,25,10,26,11/E:(1,2)(3,4,5,6,7,8)(9,10)(11,12)(14,15)(18,19)(21,22)(23,24)(27,28)(29,30)/rA:30nCCCCCCNCCOOCCCCCCCCCCCNCOOCCCC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s12;s12;s12;s4;s16;d17;s18;d19;d16s20;s19;t22;s3;d24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3772 |
Area: | 590.752 |
Solvation: | -2.39163 |
Coulombic: | -54.4846 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.8 |
LogP (Chemaxon): | 1.77 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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