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Chemical ID: 4531113
Chemical ID:
4531113
Name [?]:
3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-phenyl-prop-2-enenitrile
SMILES [?]:
CCOc1cc(ccc1OCCOc2cccc(c2)C)C=C(C#N)c3ccccc3
InChi [?]:
InChI=1/C26H25NO3/c1-3-28-26-18-21(17-23(19-27)22-9-5-4-6-10-22)12-13-25(26)30-15-14-29-24-11-7-8-20(2)16-24/h4-13,16-18H,3,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,28,27,29,16,17,26,30,15,7,8,12,11,19,21,5,23,18,6,25,22,14,9,4,24,3,13,10/E:(5,6)(9,10)/rA:30nCCOCCCCCCOCCOCCCCCCCCCCNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s6;w21;s22;t23;s22;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25NO3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1992 |
Area: | 680.164 |
Solvation: | -6.80494 |
Coulombic: | -28.1248 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 399.482 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.89 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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