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Chemical ID: 5509227
Chemical ID:
5509227
Name [?]:
3-(4-benzyloxy-3-methoxy-phenyl)-2-(3,4-dimethoxyphenyl)-prop-2-enenitrile
SMILES [?]:
COc1ccc(cc1OC)C(=Cc2ccc(c(c2)OC)OCc3ccccc3)C#N
InChi [?]:
InChI=1/C25H23NO4/c1-27-22-12-10-20(15-25(22)29-3)21(16-26)13-19-9-11-23(24(14-19)28-2)30-17-18-7-5-4-6-8-18/h4-15H,17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,10,26,25,27,24,28,14,5,15,4,12,18,7,29,22,23,13,6,11,3,16,17,8,30,2,19,9,21/E:(5,6)(7,8)/rA:30nCOCCCCCCOCCCCCCCCCOCOCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s22;s23;d24;s25;d26;d23s27;s11;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23NO4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.54586 |
Area: | 650.632 |
Solvation: | -8.71995 |
Coulombic: | -33.9253 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 401.454 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.71 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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