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Chemical ID: 4557178
Chemical ID:
4557178
Name [?]:
2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-propanenitrile
SMILES [?]:
COc1ccc(cc1OC)C(Cc2cc(c(c(c2)OC)OC)OC)C#N
InChi [?]:
InChI=1/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,10,20,24,22,5,4,12,18,14,7,25,13,6,11,3,8,17,15,16,26,2,9,19,23,21/E:(3,4)(9,10)(18,19)(24,25)/rA:26cCOCCCCCCOCCCCCCCCCOCOCOCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s15;s23;s11;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.46679 |
Area: | 580.089 |
Solvation: | -10.0354 |
Coulombic: | -37.9513 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 357.4 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.12 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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