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Chemical ID: 4906259
Chemical ID:
4906259
Name [?]:
2,3-bis[4-(2-diethylaminoethoxy)phenyl]prop-2-enenitrile
SMILES [?]:
CCN(CC)CCOc1ccc(cc1)C=C(C#N)c2ccc(cc2)OCCN(CC)CC
InChi [?]:
InChI=1/C27H37N3O2/c1-5-29(6-2)17-19-31-26-13-9-23(10-14-26)21-25(22-28)24-11-15-27(16-12-24)32-20-18-30(7-3)8-4/h9-16,21H,5-8,17-20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,30,32,2,4,29,31,11,13,20,24,10,14,21,23,6,27,7,26,15,17,12,19,16,9,22,18,3,28,8,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCCNCCCCOCCCCCCCCCNCCCCCCOCCNCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;t17;s16;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;s28;s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H37N3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9046 |
Area: | 756.985 |
Solvation: | -6.02004 |
Coulombic: | -29.0061 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 435.602 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.1 |
LogP (Chemaxon): | 4.81 |
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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