Chemical ID: 6514396

CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)C)c2ccc(cc2)C#N)C(=O)OC(C)(C)C
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

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Experimental Annotations

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Descriptor Annotations

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