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Chemical ID: 6834931
Chemical ID:
6834931
Name [?]:
(3,5-dimethylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
SMILES [?]:
CCOc1ccc(cc1OCC)C=CC(=O)Oc2cc(cc(c2)C)C
InChi [?]:
InChI=1/C21H24O4/c1-5-23-19-9-7-17(14-20(19)24-6-2)8-10-21(22)25-18-12-15(3)11-16(4)13-18/h7-14H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,24,25,2,11,6,13,5,14,21,23,19,8,22,20,7,18,4,9,15,16,3,10,17/E:(3,4)(12,13)(15,16)/rA:25nCCOCCCCCCOCCCCCOOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24O4 |
All Atoms: | 49 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.93451 |
Area: | 551.061 |
Solvation: | -4.84201 |
Coulombic: | -35.2718 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 340.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.08 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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