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Chemical ID: 4152440
Chemical ID:
4152440
Name [?]:
[4-(2-cyano-2-ethoxycarbonyl-vinyl)-2-methoxy-phenyl] 2-cyano-3-(4-ethoxy-3-methoxy-phenyl)-prop-2-enoate
SMILES [?]:
CCOc1ccc(cc1OC)C=C(C#N)C(=O)Oc2ccc(cc2OC)C=C(C#N)C(=O)OCC
InChi [?]:
InChI=1/C26H24N2O7/c1-5-33-21-9-7-17(13-23(21)31-3)12-20(16-28)26(30)35-22-10-8-18(14-24(22)32-4)11-19(15-27)25(29)34-6-2/h7-14H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,35,11,26,2,34,6,21,5,20,27,12,8,23,29,14,7,22,28,13,4,19,9,24,31,16,30,15,32,17,10,25,3,33,18/rA:35nCCOCCCCCCOCCCCNCOOCCCCCCOCCCCNCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;t14;s13;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s25;s22;w27;s28;t29;s28;d31;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4344 |
Area: | 759.047 |
Solvation: | -8.54177 |
Coulombic: | -67.0109 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 2 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 476.478 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 4.5 |
LogP (Chemaxon): | 3.62 |
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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