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Chemical ID: 4935185
Chemical ID:
4935185
Name [?]:
ethyl 2-[4-[3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]phenoxy]acetate
SMILES [?]:
CCOC(=O)COc1ccc(cc1)C=CC(=O)c2ccc(cc2)OC
InChi [?]:
InChI=1/C20H20O5/c1-3-24-20(22)14-25-18-9-4-15(5-10-18)6-13-19(21)16-7-11-17(23-2)12-8-16/h4-13H,3,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,10,12,14,19,23,9,13,20,22,15,6,11,18,21,8,16,4,17,5,24,3,7/E:(4,5)(7,8)(9,10)(11,12)/rA:25nCCOCOCOCCCCCCCCCOCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s11;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.51897 |
Area: | 577.156 |
Solvation: | -5.90993 |
Coulombic: | -43.1669 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 340.37 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.8 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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